Information card for entry 7021367

Structure parameters

• Formula: C48 H146 B60 Mn3 O22
• Calculated formula: C48 H146 B60 Mn3 O22
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%126[BH]635[BH]352[BH]2%131[BH]1%143[BH]8%11([C]%10%131([C]4792C1=[O][Mn]2(OC([C]3478[C]9%10%11(C)[BH]%13%153[BH]3%164[BH]4%177[BH]789[BH]89%11[BH]%11%10%13[BH]%10%15%16[BH]%133%17[BH]478[BH]9%11%10%13)=[O][Mn]34([OH2]2)(O1)[O]=C([C]1278[BH]9%10%11[BH]%13%151[BH]1%162[BH]2%177[BH]7%18%16[BH]%16%151[BH]1%10%13[BH]%10%139[BH]27([C]8%11%17%10C)[BH]%18%161%13)O[Mn]([O]=C([C]1278[C]9%10%11(C)[BH]%13%151[BH]1%162[BH]2%177[BH]789[BH]89%11[BH]%11%10%13[BH]%10%15%16[BH]%131%17[BH]278[BH]9%11%10%13)O3)(OC(=O)[C]1237[BH]89%10[BH]%11%131[BH]1%152[BH]2%163[BH]3%17%15[BH]%15%131[BH]19%11[BH]9%118[BH]23([BH]%17%1519)[C]7%10%16%11C)([OH2])([O](CC)CC)[OH2]4)(OC(=O)[C]1234[BH]789[BH]%10%111[BH]1%132[BH]2%153[BH]3%16%13[BH]%13%111[BH]18%10[BH]8%107[BH]23([BH]%16%1318)[C]49%15%10C)([OH2])[O](CC)CC)C)[BH]%1265%14.C(C)OCC.C(C)OCC.C(C)OCC.C(C)OCC
• Title of publication: A water soluble Mn(ii) polymer with aqua metal bridges.
• Authors of publication: Fontanet, Mònica; Rodríguez, Montserrat; Romero, Isabel; Fontrodona, Xavier; Teixidor, Francesc; Viñas, Clara; Aliaga-Alcalde, Núria; Matějíček, Pavel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 7838 - 7841
• a: 14.5473 ± 0.0014 Å
• b: 14.77 ± 0.0014 Å
• c: 15.5876 ± 0.0015 Å
• α: 63.657 ± 0.001°
• β: 74.414 ± 0.002°
• γ: 67.632 ± 0.002°
• Cell volume: 2755.4 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.1086
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No