Crystallography Open Database

Information card for entry 4003185

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Structure parameters

Formula	C44 H36
Calculated formula	C44 H36
SMILES	C(=C1c2ccccc2C(=C(c2ccc(cc2)C)c2ccc(cc2)C)c2ccccc12)(c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Polymorphism-Dependent and Switchable Emission of Butterfly-Like Bis(diarylmethylene)dihydroanthracenes
Authors of publication	He, Zikai; Zhang, Liuqing; Mei, Ju; Zhang, Tian; Lam, Jacky W. Y.; Shuai, Zhigang; Dong, Yong Qiang; Tang, Ben Zhong
Journal of publication	Chemistry of Materials
Year of publication	2015
Journal volume	27
Journal issue	19
Pages of publication	6601
a	10.4082 ± 0.0013 Å
b	10.5164 ± 0.0014 Å
c	29.494 ± 0.004 Å
α	90°
β	93.522 ± 0.002°
γ	90°
Cell volume	3222.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003185.cif
231418	2019-11-22	cif/ Adding structures of 4003185 via cif-deposit CGI script.	4003185.cif