Crystallography Open Database

Information card for entry 7218071

Preview

Structure parameters

Formula	C40 H26 Br2
Calculated formula	C40 H26 Br2
SMILES	c12c(c3ccc(cc3C1)C(=C(\c1cc3c(c4c(C3)cc(Br)cc4)cc1)c1ccccc1)\c1ccccc1)ccc(Br)c2
Title of publication	The effect of mechano-stimuli on the amorphous-to-crystalline transition of mechanochromic luminescent materials
Authors of publication	Lv, Yun; Liu, Yang; Ye, Xin; Liu, Guangfeng; Tao, Xutang
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	526
a	25.721 ± 0.005 Å
b	5.527 ± 0.005 Å
c	11.027 ± 0.005 Å
α	90 ± 0.005°
β	110.517 ± 0.005°
γ	90 ± 0.005°
Cell volume	1468.2 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	0.829
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218071.cif
180511	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80.	7218071.cif
133192	2015-03-06	cif/ Updating files of 7218069, 7218070, 7218071 Original log message: Adding full bibliography for 7218069--7218071.cif.	7218071.cif
123657	2014-09-10	cif/ Adding structures of 7218069, 7218070, 7218071 via cif-deposit CGI script.	7218071.cif