Crystallography Open Database

Information card for entry 4301715

Preview

Coordinates	4301715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H73 N2 O3 Sc
Calculated formula	C50 H73 N2 O3 Sc
SMILES	[Sc]123(Oc4c(C(C)(C)C)cc(cc4C=[N]3[C@@H]3CCCC[C@H]3[N]2=Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C
Title of publication	Scandium SALEN Complexes Bearing Chloro, Aryloxo, and Hydroxo Ligands
Authors of publication	Christian Meermann; Karl W. Törnroos; Reiner Anwander
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2561 - 2570
a	10.9304 ± 0.0003 Å
b	17.4215 ± 0.0005 Å
c	25.1227 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4784 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179055 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/17.	4301715.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301715.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301715.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301715.cif