Crystallography Open Database

Information card for entry 7239939

Preview

Coordinates	7239939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H35 Cl2 N2
Calculated formula	C53 H35 Cl2 N2
SMILES	n1(c(nc2c3c(c4c(c12)cccc4)cccc3)c1ccc(c2cc3C4(c5c(c6c4cccc6)cccc5)c4c(c3cc2)cccc4)cc1)c1ccccc1.ClCCl
Title of publication	Polymorphic mechanoresponsive luminescent material based on fluorene-phenanthroimidazole hybrid by modulation of intramolecular conformation and intermolecular interaction
Authors of publication	Chen, Guowei; Chen, Wen-Cheng; Ji, Shaomin; Zhou, Peiqi; CAI, Ning; zhan, yingying; Liang, Hui; Tan, Jihua; Pan, Chengqiang; Huo, Yanping
Journal of publication	CrystEngComm
Year of publication	2020
a	11.8562 ± 0.0008 Å
b	13.4286 ± 0.0009 Å
c	13.4659 ± 0.0005 Å
α	77.628 ± 0.004°
β	86.612 ± 0.004°
γ	68.539 ± 0.006°
Cell volume	1948.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1832
Residual factor for significantly intense reflections	0.1254
Weighted residual factors for significantly intense reflections	0.2505
Weighted residual factors for all reflections included in the refinement	0.2946
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
248195 (current)	2020-02-15	cif/ Adding structures of 7239937, 7239938, 7239939 via cif-deposit CGI script.	7239939.cif