Crystallography Open Database

Information card for entry 4308647

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Coordinates	4308647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 O2 P2
Calculated formula	C38 H30 O2 P2
SMILES	[O-]C(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Experimental and Theoretical Studies of Carbodiphosphorane-CX2 Adducts with Unusual Bonding Situations: Preparation, Crystal Structures, and Bonding Analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W)
Authors of publication	Wolfgang Petz; Christian Kutschera; Maya Heitbaum; Gernot Frenking; Ralf Tonner; Bernhard Neumüller
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1263 - 1274
a	11.939 ± 0.001 Å
b	17.053 ± 0.001 Å
c	15.109 ± 0.001 Å
α	90°
β	102.86 ± 0.01°
γ	90°
Cell volume	2999 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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