Crystallography Open Database

Information card for entry 7156818

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Structure parameters

Formula	C22 H16 N2
Calculated formula	C22 H16 N2
Title of publication	Superbase-promoted selective carbon-carbon bond cleavage driven by aromatization.
Authors of publication	Liu, Can; Zhu, Xianjin; Han, Yongzhen; Yang, Haijun; Zhu, Changjin; Fu, Hua
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	20
Pages of publication	4984 - 4989
a	4.84497 ± 0.00009 Å
b	20.0214 ± 0.0004 Å
c	15.7697 ± 0.0003 Å
α	90°
β	96.9103 ± 0.0018°
γ	90°
Cell volume	1518.6 ± 0.05 Å³
Cell temperature	108.9 ± 0.7 K
Ambient diffraction temperature	108.9 ± 0.7 K
Number of distinct elements	3
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	0.0501
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156818.cif
225183	2019-11-08	cif/ Updating files of 7156818 Original log message: Adding full bibliography for 7156818.cif.	7156818.cif
214878	2019-05-01	cif/ Adding structures of 7156818 via cif-deposit CGI script.	7156818.cif