Crystallography Open Database

Information card for entry 4074297

Preview

Coordinates	4074297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H61 N2 Ni O P
Calculated formula	C56 H61 N2 Ni O P
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c(N1CCN(C=2c1ccccc1)c1c(cccc1C(C)C)C(C)C)cc(cc3C12CC3CC(C1)CC(C2)C3)C
Title of publication	Rearrangement of N-Heterocylic Carbenes Involving Heterocycle Cleavage
Authors of publication	Waltman, Andrew W.; Ritter, Tobias; Grubbs, Robert H.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	18
Pages of publication	4238
a	17.0381 ± 0.0007 Å
b	17.1927 ± 0.0007 Å
c	19.91 ± 0.0008 Å
α	90°
β	108.911 ± 0.001°
γ	90°
Cell volume	5517.4 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
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	0.0567
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.802
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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