Crystallography Open Database

Information card for entry 7101196

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Coordinates	7101196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 Ni O2 P2
Calculated formula	C29 H28 Ni O2 P2
SMILES	[Ni]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC2
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	9.5487 ± 0.0003 Å
b	14.9037 ± 0.0008 Å
c	9.8115 ± 0.0005 Å
α	90°
β	115.807 ± 0.003°
γ	90°
Cell volume	1257 ± 0.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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