Crystallography Open Database

Information card for entry 4511518

Preview

Coordinates	4511518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O4
Calculated formula	C21 H20 N2 O4
SMILES	[NH2+](Cc1ccccc1)Cc1ccccc1.N(=O)(=O)c1ccc(C(=O)[O-])cc1
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	11.6184 ± 0.0009 Å
b	8.7812 ± 0.0007 Å
c	19.5406 ± 0.0014 Å
α	90°
β	107.604 ± 0.004°
γ	90°
Cell volume	1900.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0431
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1033
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511518.cif
118636	2014-06-30	cif/ Adding structures of 4511518 via cif-deposit CGI script.	4511518.cif