Crystallography Open Database

Information card for entry 4001455

Preview

Coordinates	4001455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H27 B11 O3 S
Calculated formula	C12 H27 B11 O3 S
SMILES	OBOc1ccc(C[C]2345[C]678(C)[BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]692[BH]25%10[BH]473[BH]8%1262)cc1.S(=O)(C)C
Title of publication	Syntheses and Electropolymerization of Carboranyl-Functionalized Pyrroles and Thiophenes
Authors of publication	Hao, Erhong; Fabre, Bruno; Fronczek, Frank R.; Vicente, M. Graça H.
Journal of publication	Chemistry of Materials
Year of publication	2007
Journal volume	19
Journal issue	25
Pages of publication	6195
a	19.767 ± 0.002 Å
b	7.6608 ± 0.001 Å
c	14.602 ± 0.002 Å
α	90°
β	111.66 ± 0.006°
γ	90°
Cell volume	2055.1 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
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	0.071
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001455.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001455.cif
45272	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4001455, 4001456, 4001457 via cif-deposit CGI script.	4001455.cif