Crystallography Open Database

Information card for entry 4085788

Preview

Coordinates	4085788.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PNP-Cy)Sc(CH2SiMe3)2
Formula	C28.5 H54 N0.75 P1.5 Sc0.75 Si1.5
Calculated formula	C28.5 H54 N0.75 P1.5 Sc0.75 Si1.5
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	14.0824 ± 0.0007 Å
b	16.233 ± 0.0007 Å
c	55.407 ± 0.003 Å
α	90°
β	95.398 ± 0.001°
γ	90°
Cell volume	12609.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4085788.cif
170109	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.	4085788.cif
136832	2015-05-18	cif/ Adding structures of 4085784, 4085785, 4085786, 4085787, 4085788, 4085789, 4085790, 4085791, 4085792 via cif-deposit CGI script.	4085788.cif