Crystallography Open Database

Information card for entry 7053069

Preview

Coordinates	7053069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 N Sc Si
Calculated formula	C21 H36 N Sc Si
SMILES	[Sc]12345678([c]9([Si](N%10CCCC%10)(C)C)[c]1([c]2([c]3([c]49C)C)C)C)([CH2]=[CH]5C6)[CH2]=[CH]7C8
Title of publication	Half-sandwich rare-earth-metal derivatives bearing pyrrolidinyl-functionalized cyclopentadienyl ligand: synthesis, characterization and catalysis in syndiospecific polymerization of styrene
Authors of publication	Luo, Yunjie; Chi, Shuhui; Chen, Jue
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	9
Pages of publication	2675
a	10.037 ± 0.003 Å
b	16.03 ± 0.004 Å
c	14.767 ± 0.004 Å
α	90°
β	109.64 ± 0.007°
γ	90°
Cell volume	2237.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1675
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2371
Weighted residual factors for all reflections included in the refinement	0.2775
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180084 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053069.cif
87710	2013-08-27	cif/ Adding structures of 7053069, 7053070, 7053071, 7053072, 7053073, 7053074 via cif-deposit CGI script.	7053069.cif