Crystallography Open Database

Information card for entry 4001549

Preview

Coordinates	4001549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 Br N O2
Calculated formula	C21 H34 Br N O2
SMILES	[O-]C(=O)/C=C/c1ccc(cc1)Br.CCCCCCCCCCCC[NH3+]
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	26.525 ± 0.004 Å
b	14.2644 ± 0.0019 Å
c	5.7997 ± 0.0008 Å
α	90°
β	93.063 ± 0.002°
γ	90°
Cell volume	2191.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0669
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4001549.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.	4001549.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001549.cif
47616	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001549 via cif-deposit CGI script.	4001549.cif