Crystallography Open Database

Information card for entry 4113733

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Coordinates	4113733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H57 B Br F20 N2 Sc
Calculated formula	C67 H57 B Br F20 N2 Sc
Title of publication	Cationic Organoscandium β-Diketiminato Chemistry: Arene Exchange Kinetics in Solvent Separated Ion Pairs
Authors of publication	Paul G. Hayes; Warren E. Piers; Masood Parvez
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5622 - 5623
a	18.9115 ± 0.0004 Å
b	14.0831 ± 0.0003 Å
c	24.6274 ± 0.0006 Å
α	90°
β	107.057 ± 0.0009°
γ	90°
Cell volume	6270.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.1042
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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