Crystallography Open Database

Information card for entry 4085176

Preview

Coordinates	4085176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H77 N2 P2 Sc
Calculated formula	C53 H77 N2 P2 Sc
SMILES	[Sc]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Pc1c(cccc1C(C)C)C(C)C)Pc1c(cccc1C(C)C)C(C)C
Title of publication	A Scandium Complex Bearing Both Methylidene and Phosphinidene Ligands: Synthesis, Structure, and Reactivity
Authors of publication	Zhou, Jiliang; Li, Tengfei; Maron, Laurent; Leng, Xuebing; Chen, Yaofeng
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	2
Pages of publication	470
a	12.026 ± 0.005 Å
b	19.759 ± 0.008 Å
c	20.811 ± 0.008 Å
α	90°
β	91.412 ± 0.007°
γ	90°
Cell volume	4944 ± 3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.2343
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2086
Weighted residual factors for all reflections included in the refinement	0.2984
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
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.	4085176.cif
130774	2015-02-04	cif/ Updating files of 4085175, 4085176, 4085177, 4085178, 4085179, 4085180 Original log message: Adding full bibliography for 4085175--4085180.cif.	4085176.cif
129927	2015-01-17	cif/ Adding structures of 4085175, 4085176, 4085177, 4085178, 4085179, 4085180 via cif-deposit CGI script.	4085176.cif