Crystallography Open Database

Information card for entry 4080173

Preview

Coordinates	4080173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H88 N3 Sc
Calculated formula	C60 H88 N3 Sc
SMILES	[Sc]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)C#Cc1ccccc1.CCCCC
Title of publication	Synthesis and Reactivity of a Terminal Scandium Imido Complex
Authors of publication	Chu, Terry; Piers, Warren E.; Dutton, Jason L.; Parvez, Masood
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1159
a	13.6417 ± 0.0002 Å
b	18.0956 ± 0.0003 Å
c	23.0011 ± 0.0003 Å
α	90°
β	103.867 ± 0.0008°
γ	90°
Cell volume	5512.44 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1021
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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