Information card for entry 7107410

Structure parameters

• Formula: C86 H125 B Mn2 N12 O3
• Calculated formula: C86 H125 B Mn2 N12 O3
• SMILES: [Mn]123(O)[N](Cc4[n]1c(NCC(C)(C)C)ccc4)(Cc1[n]2c(NCC(C)(C)C)ccc1)Cc1n3[n]2[Mn]34(O)[N](Cc2c1)(Cc1[n]3c(NCC(C)(C)C)ccc1)Cc1[n]4c(NCC(C)(C)C)ccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.CCCCC.CCCCC
• Title of publication: Preparation and structures of dinuclear complexes containing M^II-OH centers
• Authors of publication: Gary K.-Y. Ng; Joseph W. Ziller; Andrew Borovik
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2546
• a: 23.8786 ± 0.0015 Å
• b: 20.3401 ± 0.0012 Å
• c: 17.4648 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8482.5 ± 0.9 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No