Information card for entry 7031639

Structure parameters

• Formula: C86 H76 Cl10 Mn4 N18 O20
• Calculated formula: C86 H76 Cl10 Mn4 N18 O20
• SMILES: [Mn]12345[O]67[Mn]89%10([O]%11%12[Mn]%13%14([O]=C(c%15cccc(N(=O)=O)c%15)O[Mn]7%16%11([O]1%13[C@H](c1[nH]c7c([n]%161)cccc7)Cc1[n]4c4ccccc4n1C)[n]1c(n(c4ccccc14)C)C[C@H]6c1[n]3c3ccccc3[nH]1)([O]29[C@@H](Cc1[n]%14c2c(n1C)cccc2)c1[nH]c2c([n]%101)cccc2)[n]1c2c([nH]c1[C@@H]%12Cc1[n]8c3c(n1C)cccc3)cccc2)[O]=C(O5)c1cccc(c1)N(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCl.ClCCl.ClCCl.ClCCl
• 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: 17.66452 ± 0.00013 Å
• b: 17.98233 ± 0.00019 Å
• c: 29.4766 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9363.22 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No