Information card for entry 7033235

Structure parameters

• Formula: C69 H76 Cl6 Mn3 N12 O13
• Calculated formula: C69 H76 Cl6 Mn3 N12 O13
• SMILES: [Mn]12345(Cl)[n]6c([C@@H]7[N]2([C@@H]([C@@]2(C[N]5(C[C@]7(C2(O)OC)C(=O)OC)C(c2[n]3cccc2)c2[n]4cccc2)C(=O)OC)c2[n]1cccc2)C)cccc6.[Mn]12345(Cl)[n]6c([C@H]7[N]2([C@H]([C@]2(C[N]5(C[C@@]7(C2(O)OC)C(=O)OC)C(c2[n]3cccc2)c2[n]4cccc2)C(=O)OC)c2[n]1cccc2)C)cccc6.[Mn](Cl)(Cl)([Cl-])[Cl-].OC
• Title of publication: Synthesis and transition metal coordination chemistry of a novel hexadentate bispidine ligand.
• Authors of publication: Comba, Peter; Rudolf, Henning; Wadepohl, Hubert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2724 - 2736
• a: 20.546 ± 0.002 Å
• b: 15.8473 ± 0.0017 Å
• c: 23.647 ± 0.002 Å
• α: 90°
• β: 104.361 ± 0.012°
• γ: 90°
• Cell volume: 7458.8 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No