Crystallography Open Database

Information card for entry 7226034

Preview

Structure parameters

Formula	C24 H16 N2
Calculated formula	C24 H16 N2
SMILES	C(#N)C(=C\c1ccccc1)/c1ccc(C(=C\c2ccccc2)\C#N)cc1
Title of publication	Conformational polymorphism of a twisted conjugated molecule: controllable torsional motion for crystal growth selectivity
Authors of publication	Xu, Yuanxiang; Xie, Zengqi; Zhang, Houyu; Shen, Fangzhong; Ma, Yuguang
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	36
Pages of publication	6824
a	6.841 ± 0.0014 Å
b	7.313 ± 0.0015 Å
c	35.529 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1777.5 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	7226034.cif
187040	2016-10-08	cif/ Updating files of 7226034, 7226035 Original log message: Adding full bibliography for 7226034--7226035.cif.	7226034.cif
184657	2016-07-26	cif/ Adding structures of 7226034, 7226035 via cif-deposit CGI script.	7226034.cif