Information card for entry 4312966

Structure parameters

• Common name: [Mn(4-Bzpy)2(3-Cl-C6H4-NCN)2(H2O)2]
• Formula: C38 H30 Cl2 Mn N6 O4
• Calculated formula: C38 H30 Cl2 Mn N6 O4
• SMILES: c1cc(ccn1)C(=O)c1ccccc1.N(=C=Nc1cc(ccc1)Cl)[Mn](N=C=Nc1cc(ccc1)Cl)([OH2])[OH2].c1cc(ccn1)C(=O)c1ccccc1
• Title of publication: Molecular, 1D, and 2D Systems Built from Phenylcyanamido Ligands. Syntheses, Crystal Structures, and Characterization of Their Magnetic Properties
• Authors of publication: Albert Escuer; Núria Sanz; Ramon Vicente; Franz A. Mautner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 541 - 551
• a: 7.63 ± 0.003 Å
• b: 12.559 ± 0.005 Å
• c: 18.886 ± 0.007 Å
• α: 90°
• β: 93 ± 0.03°
• γ: 90°
• Cell volume: 1807.3 ± 1.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0719
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.1001
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No