Crystallography Open Database

Information card for entry 4120884

4120883 << 4120884 >> 4120885

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Structure parameters

Formula	C80 H122 N10 P2 Sc2
Calculated formula	C80 H122 N10 P2 Sc2
SMILES	CC1=CC(=[N]([Sc]2(N1c1c(cccc1C(C)C)C(C)C)([n]1ccc(N(C)C)cc1)[P](c1c(cccc1C)C)[Sc]1(N(C(=CC(C)=[N]1CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccc(N(C)C)cc1)[P]2c1c(cccc1C)C)CCN(C(C)C)C(C)C)C
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	11.507 ± 0.003 Å
b	11.878 ± 0.003 Å
c	15.446 ± 0.003 Å
α	104.61 ± 0.004°
β	91.334 ± 0.004°
γ	102.38 ± 0.004°
Cell volume	1988.7 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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