Information card for entry 4503776

Structure parameters

• Formula: C52 H44 Fe2 N12 O12
• Calculated formula: C52 H44 Fe2 N12 O12
• SMILES: c1ccc2c(c3c(C4=[O][Fe]567([N](NC(c8cccnc8c8c(cccn8)C8N[N]9[Fe]%10%11([N](NC2=[O]%10)=Cc2ccccc2O%11)([O]=8)Oc2c(C=9)cccc2)=[O]5)=Cc2ccccc2O6)[N](N4)=Cc2ccccc2O7)cccn3)n1.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: 17.884 ± 0.002 Å
• b: 22.5739 ± 0.0018 Å
• c: 14.5042 ± 0.0018 Å
• α: 90°
• β: 123.911 ± 0.004°
• γ: 90°
• Cell volume: 4859.5 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No