Crystallography Open Database

Information card for entry 4515143

Preview

Coordinates	4515143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 N5 O7.5
Calculated formula	C9 H8 N5 O7.5
SMILES	O=N(=O)c1c(c(N(=O)=O)cc(N(=O)=O)c1)O.c1c[nH]cn1.O
Title of publication	Exploring Colorimetric Real-Time Sensing Behavior of a Newly Designed CT Complex toward Nitrobenzene and Co<sup>2+</sup>: Spectrophotometric, DFT/TD-DFT, and Mechanistic Insights.
Authors of publication	Khan, Ishaat M.; Shakya, Sonam
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	6
Pages of publication	9983 - 9995
a	7.7171 ± 0.0006 Å
b	12.0362 ± 0.0009 Å
c	13.6112 ± 0.001 Å
α	97.711 ± 0.003°
β	101.915 ± 0.003°
γ	92.365 ± 0.004°
Cell volume	1222.74 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.2316
Weighted residual factors for all reflections included in the refinement	0.2515
Goodness-of-fit parameter for all reflections included in the refinement	1.0586
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
254431 (current)	2020-07-21	cif/4 Fixing Z values and formulae	4515143.cif
220253	2019-10-28	cif/ Adding structures of 4515143 via cif-deposit CGI script.	4515143.cif