Crystallography Open Database

Information card for entry 4080180

Preview

Coordinates	4080180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 N3 O0 P2 Sc Si2
Calculated formula	C48 H60 N3 P2 Sc Si2
SMILES	[Sc]12([N](=P([N]1=P(N2c1c(cccc1C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C)C)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	Rare-Earth-Metal Complexes Bearing Phosphazene Ancillary Ligands: Structures and Catalysis toward Highly Trans-1,4-Selective (Co)Polymerizations of Conjugated Dienes
Authors of publication	Rong, Weifeng; Liu, Dongtao; Zuo, Huiping; Pan, Yupeng; Jian, Zhongbao; Li, Shihui; Cui, Dongmei
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1166
a	12.4059 ± 0.0009 Å
b	21.1873 ± 0.0015 Å
c	17.9735 ± 0.0013 Å
α	90°
β	97.811 ± 0.001°
γ	90°
Cell volume	4680.5 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
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	0.1098
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
178690 (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 4/08/01.	4080180.cif
85869	2013-05-07	cif/ Adding structures of 4080178, 4080179, 4080180, 4080181, 4080182, 4080183 via cif-deposit CGI script.	4080180.cif