Crystallography Open Database

Information card for entry 7113024

Preview

Coordinates	7113024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H58 B3 N3 Nd O3 P
Calculated formula	C37 H58 B3 N3 Nd O3 P
SMILES	[Nd]123456([N](=P(N1c1c(cccc1C)C)(c1ccccc1)c1ccccc1)c1[n]([BH]([H]6)[H]2)cccc1)([O]1CCCC1)([O]1CCCC1)([H][BH]([H]3)[H]4)[H][BH2][H]5.O1CCCC1
Title of publication	Isoprene polymerization with aminopyridinato ligand supported rare-earth metal complexes. Switching of the regio- and stereoselectivity.
Authors of publication	Yang, Yi; Lv, Kui; Wang, Lingfang; Wang, Yang; Cui, Dongmei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	33
Pages of publication	6150 - 6152
a	9.5888 ± 0.0005 Å
b	13.5918 ± 0.0008 Å
c	17.0238 ± 0.0009 Å
α	75.072 ± 0.001°
β	87.948 ± 0.001°
γ	69.644 ± 0.001°
Cell volume	2006.39 ± 0.19 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	187 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113024.cif
112211	2014-04-30	cif/ Adding structures of 7113023, 7113024 via cif-deposit CGI script.	7113024.cif