Information card for entry 3000008

Structure parameters

• Formula: C54 H74 N14 Ni O24
• Calculated formula: C54 H74 N14 Ni O24
• SMILES: c1cc2ccc3c4c2[n](c1)[Ni]12([n]4ccc3)([n]3cccc4c3c3[n]2cccc3cc4)[n]2cccc3c2c2[n]1cccc2cc3.[O-]C(=O)Cn1c2C(=O)N(C)C(=O)N(c2nc1)C.[O-]C(=O)Cn1c2C(=O)N(C)C(=O)N(c2nc1)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Authors of publication: Alfonso Fernández-Botello; Miguel Quirós; Juan M. Salas
• Journal of publication: Personal Communication to COD
• a: 27.063 ± 0.003 Å
• b: 16.349 ± 0.0013 Å
• c: 17.5384 ± 0.0015 Å
• α: 90°
• β: 125.301 ± 0.005°
• γ: 90°
• Cell volume: 6333.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No