Crystallography Open Database

Information card for entry 4085784

Preview

Coordinates	4085784.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ScNp3(thf)2
Formula	C23 H49 O2 Sc
Calculated formula	C23 H49 O2 Sc
SMILES	C(C(C)(C)C)[Sc](CC(C)(C)C)(CC(C)(C)C)([O]1CCCC1)[O]1CCCC1
Title of publication	C‒H Bond Activations by Monoanionic, PNP-Supported Scandium Dialkyl Complexes
Authors of publication	Levine, Daniel S.; Tilley, T. Don; Andersen, Richard A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4647
a	10.0932 ± 0.0005 Å
b	17.2222 ± 0.0008 Å
c	14.5726 ± 0.0006 Å
α	90°
β	93.76 ± 0.002°
γ	90°
Cell volume	2527.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0466
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170109 (current)	2015-11-06	cif/ Updating files of 4085784, 4085785, 4085786, 4085787, 4085788, 4085789, 4085790, 4085791, 4085792 Original log message: Adding full bibliography for 4085784--4085792.cif.	4085784.cif
136832	2015-05-18	cif/ Adding structures of 4085784, 4085785, 4085786, 4085787, 4085788, 4085789, 4085790, 4085791, 4085792 via cif-deposit CGI script.	4085784.cif