Information card for entry 2233113

Structure parameters

• Chemical name: Aquabis(4-fluorobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II) nicotinamide hemisolvate trihydrate
• Formula: C29 H31 Cu F2 N5 O10.5
• Calculated formula: C29 H31 Cu F2 N5 O10.5
• SMILES: [Cu](OC(=O)c1ccc(F)cc1)(OC(=O)c1ccc(F)cc1)([n]1cccc(c1)C(=O)N)[n]1cccc(c1)C(=O)N.[Cu](OC(=O)c1ccc(F)cc1)(OC(=O)c1ccc(F)cc1)([n]1cccc(c1)C(=O)N)[n]1cccc(c1)C(=O)N.O.O.O=C(N)c1cccnc1.O.O.O.O.O.O
• Title of publication: Aquabis(4-fluorobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II) nicotinamide hemisolvate trihydrate
• Authors of publication: Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m52 - m53
• a: 18.4108 ± 0.0004 Å
• b: 14.8908 ± 0.0003 Å
• c: 22.8569 ± 0.0005 Å
• α: 90°
• β: 105.247 ± 0.003°
• γ: 90°
• Cell volume: 6045.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes