Crystallography Open Database

Information card for entry 4301716

Preview

Coordinates	4301716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H84 Cl N2 O6 Sc
Calculated formula	C52 H84 Cl N2 O6 Sc
SMILES	[Sc]123(Cl)(Oc4c(C(C)(C)C)cc(cc4C=[N]1[C@@H]1CCCC[C@H]1[N]3=Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
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	11.8966 ± 0.0006 Å
b	27.1729 ± 0.0013 Å
c	16.5478 ± 0.0008 Å
α	90°
β	99.805 ± 0.001°
γ	90°
Cell volume	5271.2 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4301716.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301716.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301716.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301716.cif