Crystallography Open Database

Information card for entry 7222308

Preview

Coordinates	7222308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H153 Cl3 N6 O6 Sm2
Calculated formula	C102 H153 Cl3 N6 O6 Sm2
SMILES	[Sm]12345[Cl][Sm]([Cl]1)([Cl]2)(Oc1c(CN2CCC[N+](Cc6c(O3)c(cc(c6)C(C)(C)C)C(C)(C)C)=C2)cc(cc1C(C)(C)C)C(C)(C)C)(Oc1c(C[N+]2=CN(Cc3c(O5)c(cc(c3)C(C)(C)C)C(C)(C)C)CCC2)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(CN2CCC[N+](Cc3c(O4)c(cc(c3)C(C)(C)C)C(C)(C)C)=C2)cc(cc1C(C)(C)C)C(C)(C)C
Title of publication	Bis(phenolate) N-Heterocyclic Carbene Rare Earth Metal Complexes: Synthesis, characterization and Applications in the Polymerization of n-Hexyl Isocyanate
Authors of publication	Zhang, min; Zhang, Jingjing; NI, Xufeng; Shen, Zhiquan
Journal of publication	RSC Adv.
Year of publication	2015
a	18.2347 ± 0.0005 Å
b	18.5751 ± 0.0004 Å
c	21.1019 ± 0.0005 Å
α	75.4933 ± 0.0018°
β	65.628 ± 0.002°
γ	76.527 ± 0.002°
Cell volume	6234.5 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
158425 (current)	2015-09-26	cif/ Adding structures of 7222308 via cif-deposit CGI script.	7222308.cif