Crystallography Open Database

Information card for entry 7713057

Preview

Coordinates	7713057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H50 Mn N3 O4
Calculated formula	C36 H50 Mn N3 O4
SMILES	[Mn]123([O]=C(C=C(O1)C)C)Oc1c(n4n[n+](c(c34)c3cc(cc(c3O2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C
Title of publication	Manganese(III) complexes stabilized with N-heterocyclic carbene ligands for alcohol oxidation catalysis
Authors of publication	Rigoni, Giacomo; Nylund, Pamela Viktoria Sofie; Albrecht, Martin
Journal of publication	Dalton Transactions
Year of publication	2023
a	16.41996 ± 0.00013 Å
b	11.69669 ± 0.00011 Å
c	18.63705 ± 0.00016 Å
α	90°
β	98.1747 ± 0.0008°
γ	90°
Cell volume	3543.05 ± 0.05 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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