Information card for entry 7031637

Structure parameters

• Formula: C96 H89.4 Cl2 Mn4 N16 O16.7 P2
• Calculated formula: C96 H88 Cl2 Mn4 N16 O16.7 P2
• 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: 14.444 ± 0.002 Å
• b: 23.205 ± 0.003 Å
• c: 14.665 ± 0.002 Å
• α: 90°
• β: 101.418 ± 0.002°
• γ: 90°
• Cell volume: 4818 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No