Crystallography Open Database

Information card for entry 7053545

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Structure parameters

Common name	2,3,4,5-tetraphenyl-1-(2',4',6'-triisopropylphenyl)-1H- phosphole-1-oxide
Chemical name	2,3,4,5-tetraphenyl-1-(2',4',6'-triisopropylphenyl)-1H-phosphole-1-oxide
Formula	C43 H43 O P
Calculated formula	C43 H43 O P
SMILES	P1(=O)(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Intense fluorescence of 1-aryl-2,3,4,5-tetraphenylphosphole oxides in the crystalline state
Authors of publication	Fukazawa, Aiko; Ichihashi, Yasunori; Yamaguchi, Shigehiro
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	8
Pages of publication	1537
a	9.153 ± 0.003 Å
b	10.506 ± 0.004 Å
c	35.335 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	3398 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.7107 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.	7053545.cif
180089	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053545.cif
93715	2014-01-13	cif/ Adding structures of 7053544, 7053545, 7053546, 7053547 via cif-deposit CGI script.	7053545.cif