Crystallography Open Database

Information card for entry 7704640

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Coordinates	7704640.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Egan)OsO
Chemical name	(Oxo)(1,2-ethanedi-(2-(3,5-di-tert-butyl-2-oxyphenyl)amido)-benzoate)osmium(VI)
Formula	C44 H52 N2 O7 Os
Calculated formula	C44 H52 N2 O7 Os
SMILES	[Os]123(=O)Oc4c(N1c1c(C(=O)OCCOC(=O)c5c(N3c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cccc5)cccc1)cc(cc4C(C)(C)C)C(C)(C)C
Title of publication	High-valent osmium iminoxolene complexes.
Authors of publication	Gianino, Jacqueline; Erickson, Alexander N.; Markovitz, Sean J.; Brown, Seth N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	25
Pages of publication	8504 - 8515
a	13.0153 ± 0.0006 Å
b	13.1218 ± 0.0007 Å
c	14.0466 ± 0.0006 Å
α	105.229 ± 0.002°
β	104.496 ± 0.0019°
γ	108.18 ± 0.002°
Cell volume	2049.6 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0156
Residual factor for significantly intense reflections	0.014
Weighted residual factors for significantly intense reflections	0.0332
Weighted residual factors for all reflections included in the refinement	0.0336
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
253897 (current)	2020-07-06	cif/ Updating files of 7704635, 7704636, 7704637, 7704638, 7704639, 7704640 Original log message: Adding full bibliography for 7704635--7704640.cif.	7704640.cif
252970	2020-06-06	cif/ Adding structures of 7704635, 7704636, 7704637, 7704638, 7704639, 7704640 via cif-deposit CGI script.	7704640.cif