Information card for entry 7056317

Structure parameters

• Formula: C61 H64 Mn4 N8 O11
• Calculated formula: C61 H64 Mn4 N8 O11
• SMILES: c1cccc2[C@]3(C)C[C@]4([O]5[Mn]67([n]12)([n]1ccccc1[C@](O6)(C)C[C@]1([O]7[Mn]25([n]5ccccc45)([n]4ccccc14)[O]=C1[O]2[Mn]245([n]6ccccc6[C@]6(C[C@]7(c8cccc[n]8[Mn]89([n]%10ccccc%10[C@](O8)(C)C[C@]([O]59)(C)c5[n]2cccc5)(O7)[O]46)C)C)O1)C)O3)C
• Title of publication: Synthesis of Pyridine-Alkoxide Ligands for Formation of Polynuclear Complexes
• Authors of publication: Shopov, Dimitar Yavorov; Sharninghausen, Liam; Sinha, Shashi Bhushan; Borowski, Julia; Mercado, Brandon; Brudvig, Gary; Crabtree, Robert H.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 6709 - 6719
• a: 16.9892 ± 0.0006 Å
• b: 13.5833 ± 0.0005 Å
• c: 33.108 ± 0.002 Å
• α: 90°
• β: 90.462 ± 0.006°
• γ: 90°
• Cell volume: 7640.1 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.1347
• Weighted residual factors for significantly intense reflections: 0.2513
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No