Information card for entry 7106171

Structure parameters

• Formula: C63 H48 Mn3 N6 O9
• Calculated formula: C63 H48 Mn3 N6 O9
• SMILES: [Mn]1234([O]5[Mn]678([O]9[Mn]%10%11([O]1C(c1c(c%12cc(cc(c%12)c%12ccccc%12C9(c9[n]8cccc9)c8[n]%10cccc8)c8ccccc8C5(c5[n]3cccc5)c3[n]7cccc3)cccc1)(c1[n]4cccc1)c1[n]%11cccc1)[O]=C([O]26)C)OC(=O)C)OC(=O)C
• Title of publication: Trinuclear first row transition metal complexes of a hexapyridyl, trialkoxy 1,3,5-triarylbenzene ligand
• Authors of publication: Emily Y. Tsui; Jacob S. Kanady; Michael W.Day; Theodor Agapie
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4189
• a: 10.5708 ± 0.0008 Å
• b: 19.6592 ± 0.0014 Å
• c: 20.2109 ± 0.0015 Å
• α: 71.889 ± 0.004°
• β: 88.967 ± 0.004°
• γ: 75.16 ± 0.004°
• Cell volume: 3850.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 2.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No