Crystallography Open Database

Information card for entry 4001543

Preview

Coordinates	4001543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O2
Calculated formula	C13 H15 N O2
SMILES	[NH3+]CCCC.[O-]C(=O)/C=C/c1ccccc1
Title of publication	New Series of Organogelators Derived from a Combinatorial Library of Primary Ammonium Monocarboxylate Salts
Authors of publication	Ballabh, Amar; Trivedi, Darshak R.; Dastidar, Parthasarathi
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	16
Pages of publication	3795
a	6.2089 ± 0.0007 Å
b	8.9509 ± 0.0011 Å
c	23.295 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1294.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	4001543.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001543.cif
47610	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001543 via cif-deposit CGI script.	4001543.cif