Information card for entry 7203175

Structure parameters

• Formula: C15 H17 Br N2 Ni O5
• Calculated formula: C15 H17 Br N2 Ni O5
• SMILES: [Ni]12([OH2])([OH2])(OC(=O)C([OH]1)C)[n]1cccc3c1c1[n]2cccc1cc3.[Br-]
• Title of publication: Supramolecular architectures of neutral and cationic complexes of transition metals with lactate and 1,10-phenanthroline
• Authors of publication: Covelo, Berta; Carballo, Rosa; Vázquez-López, Ezequiel M.; García-Martínez, Emilia; Castiñeiras, Alfonso; Balboa, Susana; Niclós, Juan
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 167
• a: 7.734 ± 0.0008 Å
• b: 9.6848 ± 0.0009 Å
• c: 22.313 ± 0.002 Å
• α: 90°
• β: 94.977 ± 0.002°
• γ: 90°
• Cell volume: 1665 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1884
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No