Crystallography Open Database

Information card for entry 7119120

7119119 << 7119120 >> 7119121

Preview

Coordinates	7119120.cif

Structure parameters

Formula	C44 H66 N2 O8 Re2 Sm2
Calculated formula	C44 H66 N2 O8 Re2 Sm2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Sm]167892345([N]#CC)(O[Re](=[O][Sm]2345%10%11%12%13([c]%14([c]5([c]4([c]3([c]2%14C)C)C)C)C)([N]#CC)(O[Re](=[O]9)(=O)=O)[c]2([c]%13([c]%12([c]%11([c]%102C)C)C)C)C)(=O)=O)[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C)C)C)C
Title of publication	Samarocene oxide: from an undesired decomposition product to a new reagent
Authors of publication	Christoph Schoo; Svetlana V. Klementyeva; Michael T. Gamer; Sergey N. Konchenko; Peter W. Roesky
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6654
a	16.207 ± 0.003 Å
b	14 ± 0.003 Å
c	21.465 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4870.4 ± 1.7 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	205 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
185752 (current)	2016-08-11	cif/ Adding structures of 7119115, 7119116, 7119117, 7119118, 7119119, 7119120 via cif-deposit CGI script.	7119120.cif