Crystallography Open Database

Information card for entry 7101207

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Coordinates	7101207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 Ni O0.5 P4
Calculated formula	C52 H48 Ni O0.5 P4
Title of publication	A Key Step of the Formation of Acrylic Acid from CO~2~ and Ethylene: The Transformation of a Nickelalactone into a Nickel-acrylate Complex
Authors of publication	Dirk Walther; Reinald Fischer; Helmar Gorls; Jens Langer; Astrid Malassa; Gavin Vaughan
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	23
a	11.8283 ± 0.0003 Å
b	22.0688 ± 0.0004 Å
c	16.7883 ± 0.0004 Å
α	90°
β	93.564 ± 0.001°
γ	90°
Cell volume	4373.88 ± 0.17 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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