Crystallography Open Database

Information card for entry 8106322

Preview

Coordinates	8106322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H8 N6 O6
Calculated formula	C22 H8 N6 O6
SMILES	c1c(c(cc(c1Oc1cc(c(cc1)C#N)C#N)N(=O)=O)N(=O)=O)Oc1cc(c(cc1)C#N)C#N
Title of publication	Synthesis and crystal structure of 1,3-bis[(3,4-dicyano)phenoxy]-4,6-dinitro-benzene, C22H8N6O6
Authors of publication	Aljuhani, Ateyatallah; Said, Musa A.; Hughes, David L.; Cammidge, Andrew N.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	853 - 855
a	15.3939 ± 0.0006 Å
b	7.3053 ± 0.0003 Å
c	16.8282 ± 0.0006 Å
α	90°
β	91.567 ± 0.003°
γ	90°
Cell volume	1891.74 ± 0.13 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279698 (current)	2022-12-05	cif/ Adding structures of 8106322 via cif-deposit CGI script.	8106322.cif