Crystallography Open Database

Information card for entry 4117737

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Coordinates	4117737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.96 H48 Cl0.04 Ni O0.96 P2
Calculated formula	C34.964 H48 Cl0.036 Ni O0.964 P2
Title of publication	Nickel-Mediated Hydrogenolysis of C-O Bonds of Aryl Ethers: What Is the Source of the Hydrogen?
Authors of publication	Paul Kelley; Sibo Lin; Guy Edouard; Michael W. Day; Theodor Agapie
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5480 - 5483
a	19.1875 ± 0.001 Å
b	9.6032 ± 0.0005 Å
c	17.5086 ± 0.0009 Å
α	90°
β	93.098 ± 0.003°
γ	90°
Cell volume	3221.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.711
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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