Crystallography Open Database

Information card for entry 4309164

Preview

Coordinates	4309164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H59 Nd O5
Calculated formula	C40 H59 Nd O5
SMILES	[Nd]12345(Oc6c(cc(cc6Cc6c(O1)c(cc(c6)C)C(C)(C)C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[cH]1[cH]2[cH]4[cH]5[cH]31.O1CCCC1
Title of publication	Carbon-Bridged Bis(phenolato)lanthanide Alkoxides: Syntheses, Structures, and Their Application in the Controlled Polymerization of ε-Caprolactone
Authors of publication	Yingming Yao; Xiaoping Xu; Bao Liu; Yong Zhang; Qi Shen; Wing-Tak Wong
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5133 - 5140
a	8.7082 ± 0.0003 Å
b	25.2377 ± 0.001 Å
c	35.4858 ± 0.0014 Å
α	90°
β	90.755 ± 0.001°
γ	90°
Cell volume	7798.2 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0501
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4309164.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309164.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309164.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309164.cif