Crystallography Open Database

Information card for entry 4127425

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Structure parameters

Formula	C35 H63 F5 Mn N11 O4
Calculated formula	C35 H63 F5 Mn N11 O4
SMILES	[Mn]123(O)[N](CCN1C(=O)[N-]c1c(F)c(F)c(F)c(F)c1F)(CCN2C(=O)NC(C)(C)C)CCN3C(=O)NC(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC.C(#N)C
Title of publication	Regulating the Basicity of Metal-Oxido Complexes with a Single Hydrogen Bond and Its Effect on C-H Bond Cleavage.
Authors of publication	Barman, Suman K.; Jones, Jason R.; Sun, Chen; Hill, Ethan A.; Ziller, Joseph W.; Borovik, A. S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	28
Pages of publication	11142 - 11150
a	9.648 ± 0.003 Å
b	13.538 ± 0.004 Å
c	17.653 ± 0.005 Å
α	73.166 ± 0.004°
β	82.859 ± 0.004°
γ	79.983 ± 0.004°
Cell volume	2166.6 ± 1.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.1759
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.2241
Weighted residual factors for all reflections included in the refinement	0.2745
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127425.cif
220698	2019-11-02	cif/ Adding structures of 4127425 via cif-deposit CGI script.	4127425.cif