Information card for entry 4503773

Structure parameters

• Formula: C28 H28 N6 O6
• Calculated formula: C28 H28 N6 O6
• SMILES: C(=O)(N/N=C/c1ccccc1O)c1c(c2c(cccn2)C(=O)N/N=C/c2ccccc2O)nccc1.OC.OC
• 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: 24.084 ± 0.005 Å
• b: 8.6422 ± 0.0013 Å
• c: 16.236 ± 0.003 Å
• α: 90°
• β: 129.927 ± 0.005°
• γ: 90°
• Cell volume: 2591.5 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No