Crystallography Open Database

Information card for entry 7225349

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Structure parameters

Formula	C21 H19 Cl2 N3
Calculated formula	C21 H19 Cl2 N3
SMILES	Nc1ccc2c(c1)C1c3c(cc(N)cc3)C2c2c1ccc(N)c2.C(Cl)Cl
Title of publication	Reduction of selective polyaromatic nitrotriptycene via azoxytriptycene intermediate under ambient conditions using cobalt/cobalt oxide nanocomposite (CoNC)
Authors of publication	Mohammad, Akbar; MISHRA, VEENU; Chandra, Prakash; Shaikh, Mobin M.
Journal of publication	RSC Adv.
Year of publication	2016
a	12.084 ± 0.006 Å
b	9.035 ± 0.0012 Å
c	17.401 ± 0.006 Å
α	90°
β	100.28 ± 0.03°
γ	90°
Cell volume	1869.3 ± 1.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2345
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225349.cif
183144	2016-05-28	cif/ Adding structures of 7225349, 7225350 via cif-deposit CGI script.	7225349.cif