Crystallography Open Database

Information card for entry 7101202

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Coordinates	7101202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N4 Ni
Calculated formula	C28 H24 N4 Ni
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	22.7003 ± 0.0004 Å
b	22.7328 ± 0.0004 Å
c	18.248 ± 0.0004 Å
α	90°
β	107.915 ± 0.001°
γ	90°
Cell volume	8960.1 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2523
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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