Crystallography Open Database

Information card for entry 7025500

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Coordinates	7025500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 N2 Ni
Calculated formula	C42 H50 N2 Ni
SMILES	[Ni]12([N](=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C(=C2c1ccccc1)c1ccccc1
Title of publication	Synthesis and exchange reactions of Ni-dimine-COD, acetylene and olefin complexes.
Authors of publication	Sgro, Michael J.; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	25
Pages of publication	5786 - 5794
a	10.7742 ± 0.0011 Å
b	13.0819 ± 0.0014 Å
c	25.749 ± 0.003 Å
α	90°
β	95.216 ± 0.005°
γ	90°
Cell volume	3614.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0344
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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