Crystallography Open Database

Information card for entry 4118358

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Structure parameters

Formula	C33 H30 P2
Calculated formula	C33 H30 P2
SMILES	P(c1ccccc1)(c1ccccc1)[C@H](c1ccc(cc1)C)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	10.2581 ± 0.0006 Å
b	11.9822 ± 0.0007 Å
c	22.0451 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2709.7 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.053
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	4118358.cif
178954	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118358.cif
75883	2013-03-13	cif/ Adding structures of 4118358 via cif-deposit CGI script.	4118358.cif