Information card for entry 7031892

Structure parameters

• Formula: C92 H80 Cl2 Mn4 N16 O16 P2
• Calculated formula: C92 H80 Cl2 Mn4 N16 O16 P2
• SMILES: [O-]Cl(=O)(=O)=O.[C@H]12[O]34[Mn]5678[n]9c([C@H]%10[O]%115[Mn]5%12%13([n]%14c([C@@H]([O]65[Mn]54([n]4c(C1)n(c1c4cccc1)C)([n]1c([C@H]4[O]%125[Mn]3%11([n]3c2[nH]c2c3cccc2)([O]=P(c2ccccc2)(O7)c2ccccc2)[n]2c(C4)n(c3c2cccc3)C)[nH]c2c1cccc2)[O]=P(c1ccccc1)(O%13)c1ccccc1)Cc1[n]8c2ccccc2n1C)[nH]c1c%14cccc1)[n]1c(C%10)n(c2c1cccc2)C)[nH]c1c9cccc1.[O-]Cl(=O)(=O)=O
• Title of publication: Helicity inversion and redox chemistry of chiral manganese(ii) cubanes.
• Authors of publication: Deville, Claire; Granelli, Matteo; Downward, Alan M.; Besnard, Céline; Guenée, Laure; Williams, Alan F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 12917
• a: 21.61754 ± 0.00011 Å
• b: 21.61754 ± 0.00011 Å
• c: 19.15394 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7751.78 ± 0.07 ų
• Cell temperature: 179.95 ± 0.1 K
• Ambient diffraction temperature: 179.95 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7031638
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No