Information card for entry 7023427

Structure parameters

• Formula: C66 H66 Cl4 Mn3 N8 O14
• Calculated formula: C66 H66 Cl4 Mn3 N8 O14
• SMILES: C(=O)(c1ccccc1)O[Mn]1234OC(=[O][Mn]56([O]3C(c3ccccc3)=[O]4)([O]3C(c4ccccc4)=[O][Mn]43([n]3ccccc3C(=[N]4O6)C#N)(OC(=O)c3ccccc3)[O]=C(O5)c3ccccc3)O[N]2=C(c2[n]1cccc2)C#N)c1ccccc1.[NH2+](CC)CC.C(Cl)Cl.[NH2+](CC)CC.C(Cl)Cl
• Title of publication: Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a large spin ground state in pyridyloximate chemistry.
• Authors of publication: Alcazar, Laura; Cordero, Beatriz; Esteban, Jordi; Tangoulis, Vassilis; Font-Bardia, Mercè; Calvet, Teresa; Escuer, Albert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12334 - 12345
• a: 12.708 ± 0.003 Å
• b: 24.299 ± 0.005 Å
• c: 11.426 ± 0.003 Å
• α: 90°
• β: 100.26 ± 0.02°
• γ: 90°
• Cell volume: 3471.8 ± 1.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No