Crystallography Open Database

Information card for entry 7229598

Preview

Coordinates	7229598.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-nitro-o-phenylene-diamine
Formula	C6 H7 N3 O2
Calculated formula	C6 H7 N3 O2
SMILES	c1cc(c(cc1N(=O)=O)N)N
Title of publication	Influence of substituents on the acceptor properties of the amino groups in the diaminobenzene analogues
Authors of publication	Shishkina, Svitlana V.; Konovalova, Irina S.; Shishkin, Oleg. V.; Boyko, Alexander N.
Journal of publication	CrystEngComm
Year of publication	2017
a	3.6679 ± 0.0007 Å
b	10.1769 ± 0.0019 Å
c	17.203 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	642.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
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	0.0448
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	0.9029
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
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	7229598.cif
203316	2017-11-18	cif/ Adding structures of 7229598 via cif-deposit CGI script.	7229598.cif