Crystallography Open Database

Information card for entry 7119118

7119117 << 7119118 >> 7119119

Preview

Coordinates	7119118.cif

Structure parameters

Formula	C50 H70 N2 O4 S Sm2
Calculated formula	C50 H70 N2 O4 S Sm2
SMILES	[Sm]123456789([O]=S%10(=[O][Sm]%11%12%13%14%15%16%17%18(O%10)([n]%10ccccc%10)([c]%10([c]%14(C)[c]%13(C)[c]%12([c]%10%17C)C)C)[c]%10([c]%15(C)[c]%16([c]%18([c]%11%10C)C)C)C)O1)([n]1ccccc1)([c]1([c]3([c]2([c]4(C)[c]71C)C)C)C)[c]1([c]8(C)[c]5(C)[c]9([c]61C)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	16.952 ± 0.003 Å
b	13.879 ± 0.003 Å
c	20.819 ± 0.004 Å
α	90°
β	90.81 ± 0.03°
γ	90°
Cell volume	4897.7 ± 1.7 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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.	7119118.cif