Crystallography Open Database

Information card for entry 4119036

4119035 << 4119036 >> 4119037

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Structure parameters

Formula	C54 H42 P4
Calculated formula	C54 H42 P4
SMILES	c1(ccccc1)P(c1ccccc1)c1ccccc1P(c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1
Title of publication	Well-Defined Iron Catalyst for Improved Hydrogenation of Carbon Dioxide and Bicarbonate
Authors of publication	Carolin Ziebart; Christopher Federsel; Pazhamalai Anbarasan; Ralf Jackstell; Wolfgang Baumann; Anke Spannenberg; Matthias Beller
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20701 - 20704
a	10.4689 ± 0.0003 Å
b	13.1486 ± 0.0004 Å
c	15.6192 ± 0.0005 Å
α	102.458 ± 0.003°
β	90.654 ± 0.003°
γ	92.795 ± 0.003°
Cell volume	2096.35 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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