Crystallography Open Database

Information card for entry 7059309

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Structure parameters

Chemical name	5–(4–(1,2,2–triphenylvinyl)phenyl)–2H–chromen–2–one
Formula	C35 H24 O2
Calculated formula	C35 H24 O2
Title of publication	Coumarin–tetraphenylethylene regioisomers: synthesis, photophysical and aggregation-induced emission properties
Authors of publication	Reddy, T. Sheshashena; Moon, Hyungkyu; Choi, Myung-Seok
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	13
Pages of publication	4992 - 5000
a	9.0695 ± 0.0004 Å
b	30.7871 ± 0.0015 Å
c	9.1428 ± 0.0004 Å
α	90°
β	101.22 ± 0.0017°
γ	90°
Cell volume	2504.1 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0889
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7059309.cif
257807	2020-10-06	cif/ Updating files of 7059309 Original log message: Adding full bibliography for 7059309.cif.	7059309.cif
250343	2020-04-05	cif/ Updating files of 7059309 Original log message: Adding full bibliography for 7059309.cif.	7059309.cif
248024	2020-02-11	cif/ Adding structures of 7059309 via cif-deposit CGI script.	7059309.cif