Crystallography Open Database

Information card for entry 4001548

Preview

Coordinates	4001548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Br N O2
Calculated formula	C20 H32 Br N O2
SMILES	Brc1ccc(/C=C/C(=O)[O-])cc1.[NH3+]CCCCCCCCCCC
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	14.342 ± 0.002 Å
b	5.776 ± 0.0008 Å
c	51.085 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4231.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4001548.cif
178377	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.	4001548.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001548.cif
47615	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001548 via cif-deposit CGI script.	4001548.cif