Crystallography Open Database

Information card for entry 4514791

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Structure parameters

Common name	25 in manuscript
Formula	C25 H22 I O P
Calculated formula	C25 H22 I O P
SMILES	[I-].[P+](c1ccc(cc1)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reductive C–C Coupling by Desulfurizing Gold-Catalyzed Photoreactions
Authors of publication	Zhang, Lumin; Si, Xiaojia; Yang, Yangyang; Witzel, Sina; Sekine, Kohei; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	7
Pages of publication	6118
a	14.0443 ± 0.0003 Å
b	8.9519 ± 0.0002 Å
c	34.5515 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4343.92 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514791.cif
219951	2019-10-28	cif/ Adding structures of 4514791 via cif-deposit CGI script.	4514791.cif