Information card for entry 4332682

Structure parameters

• Formula: C56 H72 Mn6 N6 O22
• Calculated formula: C56 H72 Mn6 N6 O22
• SMILES: C1(C)=[O][Mn]2345OC(C)=[O][Mn]678[O]2CC2(C[O]93[Mn]3%10%11[O]([Mn]([n]%12ccccc%12)([n]%12ccccc%12)(O1)([O]=C(C)O3)[O]5CC1(C[O]48[Mn]39([O]=C(C)O[Mn]([n]4ccccc4)([n]4ccccc4)([O]6C(=O)C)([O]=C(C)O7)[O]3C2)(OC(C)=[O]%10)[O]%11C1)C)C(=O)C)C.c1ccccn1.c1ccccn1
• Title of publication: A Family of [Mn6] Complexes Featuring Tripodal Ligands
• Authors of publication: Milios, Constantinos J.; Manoli, Maria; Rajaraman, Gopalan; Mishra, Abhudaya; Budd, Laura E.; White, Fraser; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6782 - 6793
• a: 11.341 ± 0.0002 Å
• b: 11.877 ± 0.0002 Å
• c: 13.742 ± 0.0002 Å
• α: 79.732 ± 0.001°
• β: 66.161 ± 0.001°
• γ: 74.427 ± 0.001°
• Cell volume: 1625.82 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0437
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8517
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No