Crystallography Open Database

Information card for entry 4120887

4120886 << 4120887 >> 4120888

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Structure parameters

Formula	C78 H130 N6 P2 Sc2 Se
Calculated formula	C78 H130 N6 P2 Sc2 Se
SMILES	[Sc]123([Se][Sc]45([P]2([P]15c1c(cccc1C)C)c1c(cccc1C)C)[N](=C(C)C=C(N4CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N](=C(C)C=C(N3CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC.CCCCCC
Title of publication	Versatile Reactivity of a Four-Coordinate Scandium Phosphinidene Complex: Reduction, Addition, and CO Activation Reactions
Authors of publication	Yingdong Lv; Christos E. Kefalidis; Jiliang Zhou; Laurent Maron; Xuebing Leng; Yaofeng Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14784 - 14796
a	13.9321 ± 0.0012 Å
b	32.923 ± 0.003 Å
c	18.1113 ± 0.0015 Å
α	90°
β	99.026 ± 0.002°
γ	90°
Cell volume	8204.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0899
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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