Crystallography Open Database

Information card for entry 4118357

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Structure parameters

Formula	C33 H30 O P2
Calculated formula	C33 H30 O P2
SMILES	P(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)CP(c1ccccc1)c1ccccc1
Title of publication	Regioselective Double Hydrophosphination of Terminal Arylacetylenes Catalyzed by an Iron Complex
Authors of publication	Masahiro Kamitani; Masumi Itazaki; Chihiro Tamiya; Hiroshi Nakazawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11932 - 11935
a	5.9404 ± 0.0007 Å
b	9.5623 ± 0.0011 Å
c	23.993 ± 0.003 Å
α	91.29 ± 0.004°
β	94.616 ± 0.007°
γ	99.627 ± 0.007°
Cell volume	1338.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118357.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4118357.cif
75882	2013-03-13	cif/ Adding structures of 4118357 via cif-deposit CGI script.	4118357.cif