Crystallography Open Database

Information card for entry 4085112

Preview

Coordinates	4085112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 N O P2 S2 Sc Si2
Calculated formula	C35 H46 N O P2 S2 Sc Si2
SMILES	[Sc]12([S]=P(C2=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1
Title of publication	Scandium Carbene Complexes: Synthesis of Mixed Alkyl, Amido, and Phosphido Derivatives
Authors of publication	Fustier, Marie; Le Goff, Xavier-Frédéric; Lutz, Martin; Slootweg, J. Chris; Mézailles, Nicolas
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	63
a	10.681 ± 0.001 Å
b	11.782 ± 0.001 Å
c	16.324 ± 0.001 Å
α	90°
β	108.894 ± 0.001°
γ	90°
Cell volume	1943.6 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178740 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/51.	4085112.cif
130784	2015-02-04	cif/ Updating files of 4085110, 4085111, 4085112, 4085113 Original log message: Adding full bibliography for 4085110--4085113.cif.	4085112.cif
129248	2014-12-30	cif/ Adding structures of 4085110, 4085111, 4085112, 4085113 via cif-deposit CGI script.	4085112.cif