Crystallography Open Database

Information card for entry 4078988

Preview

Coordinates	4078988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 N3 O0 Sc Si2
Calculated formula	C24 H48 N3 Sc Si2
SMILES	c12ccc3C[N]4(CCCCC4)[Sc](C[Si](C)(C)C)(C[Si](C)(C)C)(n23)[N]2(C1)CCCCC2
Title of publication	NNN-Tridentate Pyrrolyl Rare-Earth Metal Complexes: Structure and Catalysis on Specific Selective Living Polymerization of Isoprene
Authors of publication	Wang, Lingfang; Liu, Dongtao; Cui, Dongmei
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	17
Pages of publication	6014
a	10.7012 ± 0.0005 Å
b	19.0875 ± 0.0008 Å
c	28.4803 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5817.4 ± 0.4 Å³
Cell temperature	11 ± 2 K
Ambient diffraction temperature	11 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178678 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89.	4078988.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078988.cif
66814	2012-09-14	cif/ Adding structures of 4078985, 4078986, 4078987, 4078988, 4078989 via cif-deposit CGI script.	4078988.cif