Crystallography Open Database

Information card for entry 4508812

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Structure parameters

Formula	C21 H20 Br N O2
Calculated formula	C21 H20 Br N O2
Title of publication	Cation-Induced Supramolecular Isomerism in the Hydrogen-Bonded Network of Secondary Ammonium Monocarboxylate Salts: A New Class of Organo Gelator and Their Structures
Authors of publication	Trivedi, Darshak R.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2114
a	8.8752 ± 0.001 Å
b	17.898 ± 0.002 Å
c	24.41 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3877.5 ± 0.8 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	0.0452
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508812.cif
179624	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/88.	4508812.cif
96947	2014-01-29	cif/ Adding structures of 4508812 via cif-deposit CGI script.	4508812.cif