Crystallography Open Database

Information card for entry 1546986

Preview

Structure parameters

Formula	C47 H42 O0.5
Calculated formula	C47 H42 O0.5
SMILES	c12c3c(cc(c4cc5c(cc4)c4c(C5(C)C)cccc4)cc3)C(c2cc(cc1)c1ccc2c(C(c3c2cccc3)(C)C)c1)(C)C.C1CCCO1
Title of publication	Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal Morphologies, and Lasing Behaviors
Authors of publication	Ou, Chang-Jin; Ding, Xue-Hua; Li, Yin-Xiang; Zhu, Can; Yu, Meng-Na; Xie, Ling-Hai; Lin, Jin-Yi; Xu, Chun-Xiang; Huang, Wei
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	27
Pages of publication	14803
a	19.4248 ± 0.0014 Å
b	22.9964 ± 0.0016 Å
c	16.8921 ± 0.0013 Å
α	90°
β	112.874 ± 0.002°
γ	90°
Cell volume	6952.3 ± 0.9 Å³
Cell temperature	285 K
Ambient diffraction temperature	284.98 K
Number of distinct elements	3
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	0.1815
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546986.cif
200477	2017-09-11	cif/ Adding structures of 1546986 via cif-deposit CGI script.	1546986.cif