Crystallography Open Database

Information card for entry 4507778

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Structure parameters

Formula	C7 H9 Cl N2 O2
Calculated formula	C7 H9 Cl N2 O2
SMILES	[Cl-].c1([NH3+])c(C)cc(N(=O)=O)cc1
Title of publication	Elementary Graph-Set Descriptors in Crystal Structure Comparison of 2-Methyl-4-Nitroanilinium Hexachloridostannate(IV), Bromide and Two Noncentrosymmertic Chlorides. X-Ray, Vibrational and Theoretical Studies
Authors of publication	Daszkiewicz, Marek
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2277
a	5.5223 ± 0.0004 Å
b	7.7292 ± 0.0006 Å
c	20.8328 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	889.21 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0425
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	4507778.cif
179613	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 4/50/77.	4507778.cif
87075	2013-07-14	cif/ Adding structures of 4507777, 4507778, 4507779 via cif-deposit CGI script.	4507778.cif