Crystallography Open Database

Information card for entry 7241106

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Structure parameters

Formula	C26 H16 Br N O2
Calculated formula	C26 H16 Br N O2
SMILES	BrC1=C(C(C(=C(O1)c1oc2c(c1)cccc2)c1ccccc1)c1ccccc1)C#N
Title of publication	Synthesis, photophysical and mechanochromic properties of novel 2,3,4,6-tetraaryl-4H-pyran derivatives
Authors of publication	Xie, Yufeng; Wang, Zhiqiang; Liu, Xiaoqing; Liu, Miaochang; Lei, Yunxiang; Zhou, Yun-Bing; Gao, Wenxia; Huang, Xiaobo; Wu, Huayue
Journal of publication	CrystEngComm
Year of publication	2020
a	9.6941 ± 0.0003 Å
b	18.5267 ± 0.0005 Å
c	11.897 ± 0.0003 Å
α	90°
β	100.254 ± 0.001°
γ	90°
Cell volume	2102.57 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0525
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241106.cif
255614	2020-08-25	cif/ Adding structures of 7241106, 7241107 via cif-deposit CGI script.	7241106.cif