Crystallography Open Database

Information card for entry 4301166

Preview

Coordinates	4301166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H55
Calculated formula	C105 H55
SMILES	C12=C3C4=C5C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccc(cc1)CCC)c1ccc(cc1)CCC)c1ccc(cc1)CCC)c1ccc(cc1)CCC)c1ccc(cc1)CCC
Title of publication	Pentaarylfullerenes as Noncoordinating Cyclopentadienyl Anions
Authors of publication	Marco W. Bouwkamp; Auke Meetsma
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8 - 9
a	15.8172 ± 0.0015 Å
b	20.18 ± 0.002 Å
c	20.14 ± 0.002 Å
α	90°
β	104.951 ± 0.0016°
γ	90°
Cell volume	6210.9 ± 1.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4301161
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179049 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/11.	4301166.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4301166.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301166.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4301166.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301166.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301166.cif