Information card for entry 4312968

Structure parameters

• Common name: [Mn(2,2'-bpy)(3-Cl-C6H4-NCN)2(EtOH)]2
• Formula: C52 H44 Cl4 Mn2 N12 O2
• Calculated formula: C52 H44 Cl4 Mn2 N12 O2
• SMILES: [n]12ccccc1c1[n]([Mn]32([OH]CC)(N=C=[N](c2cc(ccc2)Cl)[Mn]2(N=C=[N]3c3cc(ccc3)Cl)(N=C=Nc3cc(ccc3)Cl)([n]3ccccc3c3[n]2cccc3)[OH]CC)N=C=Nc2cc(ccc2)Cl)cccc1
• 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: 10.684 ± 0.004 Å
• b: 11.98 ± 0.005 Å
• c: 12.003 ± 0.005 Å
• α: 117.64 ± 0.03°
• β: 95.76 ± 0.03°
• γ: 104.24 ± 0.03°
• Cell volume: 1277.4 ± 1 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.1099
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No