Information card for entry 4303320

Structure parameters

• Formula: C83 H93 Mn4 N5 O15
• Calculated formula: C83 H93 Mn4 N5 O15
• SMILES: [Mn]1234([n]5c(C(O1)(c1ccccc1)c1ccccc1)cccc5)[O]1[Mn]56([O](C(c7[n]6cccc7)(c6ccccc6)c6ccccc6)[Mn]678([n]9c(C(O6)(c6ccccc6)c6ccccc6)cccc9)[O]5[Mn]1([O]=C(O2)C(C)(C)C)(OC(=[O]7)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]4)C(C)(C)C)[O]=C(O3)C(C)(C)C.N#CC.N#CC
• Title of publication: Mn4, Mn6, and Mn11 Clusters from the Use of Bulky Diphenyl(pyridine-2-yl)methanol
• Authors of publication: Taketo Taguchi; Matthew R. Daniels; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9325 - 9335
• a: 13.102 ± 0.0016 Å
• b: 13.659 ± 0.0017 Å
• c: 14.6292 ± 0.0018 Å
• α: 63.067 ± 0.002°
• β: 63.803 ± 0.002°
• γ: 65.072 ± 0.002°
• Cell volume: 2012.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No