Crystallography Open Database

Information card for entry 4076890

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Coordinates	4076890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H32 Cl O P2 Rh
Calculated formula	C45 H32 Cl O P2 Rh
SMILES	[Rh]1([P](c2ccc3ccccc3c2c2c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc21)(c1ccccc1)c1ccccc1)(Cl)C#[O]
Title of publication	Stoichiometric and Catalytic Oxidation of BINAP by Dioxygen in a Rhodium(I) Complex
Authors of publication	Bunten, Kevin A.; Farrar, David H.; Poë, Anthony J.; Lough, Alan
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	16
Pages of publication	3344
a	11.771 ± 0.0003 Å
b	11.567 ± 0.0003 Å
c	13.848 ± 0.0004 Å
α	90°
β	110.17 ± 0.0014°
γ	90°
Cell volume	1769.85 ± 0.08 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.7122 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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