Crystallography Open Database

Information card for entry 4075792

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Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H75 B F15 N2 Sc Si2
Calculated formula	C61 H75 B F15 N2 Sc Si2
SMILES	[Sc]1([N](=C(C(C)(C)C)C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)([CH3][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C[Si](C[Si](C)(C)C)(C)C
Title of publication	Synthesis, Structure, and Ion Pair Dynamics of β-Diketiminato-Supported Organoscandium Contact Ion Pairs
Authors of publication	Hayes, Paul G.; Piers, Warren E.; Parvez, Masood
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1173
a	12.7552 ± 0.0001 Å
b	14.0148 ± 0.0002 Å
c	19.7212 ± 0.0003 Å
α	77.7032 ± 0.0005°
β	76.554 ± 0.0005°
γ	68.6369 ± 0.0008°
Cell volume	3160.99 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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