Information card for entry 7035192

Structure parameters

• Formula: C50 H70 Cl Mn4 N7 O17 S3
• Calculated formula: C50 H70 Cl Mn4 N7 O17 S3
• SMILES: S(=O)(C)C.[O-]Cl(=O)(=O)=O.CS(=[O][Mn]1234[O](CC(C)([N]2=Cc2c(O3)cccc2)C)C)[Mn]2356([O]1[Mn]17([O]([Mn]89([O]2CC([N]6=Cc2c(O3)cccc2)(C)C)([N](=Cc2c(O8)cccc2)C(C)(C[O]49)C)N=N#N)CC([N]1=Cc1c(O7)cccc1)(C)C)([O])[O]5=S(C)C)
• Title of publication: Anion coordination selective [Mn3] and [Mn4] assemblies: synthesis, structural diversity, magnetic properties and catechol oxidase activity.
• Authors of publication: Pait, Moumita; Shatruk, Michael; Ray, Debashis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11741 - 11754
• a: 11.922 ± 0.0009 Å
• b: 12.4025 ± 0.0009 Å
• c: 42.763 ± 0.003 Å
• α: 90°
• β: 96.768 ± 0.002°
• γ: 90°
• Cell volume: 6279 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No