Information card for entry 7051719

Structure parameters

• Formula: C54 H69 Cl N12 Ni2 O25
• Calculated formula: C54 H36 N12 Ni2 O6
• SMILES: c1c2C(=O)N3[Ni]456([n]2ccc1)N(c1cc(N2C(=O)c7cccc[n]7[Ni]782([n]2ccccc2C(=O)N7c2cc3ccc2)[n]2ccccc2C(=O)N8c2cc(N6C(=O)c3cccc[n]53)ccc2)ccc1)C(=O)c1cccc[n]41
• Title of publication: Double and triple stranded mesocates containing the bis(bidentate) bridging ligand 1,3-bis(pyridine-2-carboxamide)benzene. Structure, properties and DNA interaction
• Authors of publication: Palacios, MaAngeles; Rodríguez-Diéguez, Antonio; Sironi, Angelo; Herrera, Juan Manuel; Mota, Antonio J.; Moreno, Virtudes; Cano, Joan; Colacio, Enrique
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 1901
• a: 13.6913 ± 0.0019 Å
• b: 13.6913 ± 0.0019 Å
• c: 22.13 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3592.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No