Information card for entry 4503775

Structure parameters

• Formula: C52 H40 Cl Fe2 N12 O14
• Calculated formula: C52 H36 Cl Fe2 N12 O14
• SMILES: c12c(c3c(cccn3)C3N[N]4[Fe]56([O]=3)([N](NC(c3c(c7c(cccn7)C7N[N]8[Fe]9%10([N](NC1=[O]9)=Cc1ccccc1O%10)([O]=7)Oc1c(C=8)cccc1)nccc3)=[O]5)=Cc1ccccc1O6)Oc1c(C=4)cccc1)nccc2.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Molecule Cleft and Squares with Binicotinic Bishydrazone Ligand: Crystal Structures, Spectroscopic Properties, and Calculation
• Authors of publication: Wu, Benlai; Liu, Caiping; Yuan, Daqiang; Jiang, Feilong; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3791
• a: 17.89 ± 0.19 Å
• b: 23.53 ± 0.19 Å
• c: 12.53 ± 0.11 Å
• α: 90°
• β: 115.5 ± 0.2°
• γ: 90°
• Cell volume: 4761 ± 8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1697
• 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