Information card for entry 2204945

Structure parameters

• Chemical name: Diaquatris(nicotinato-κO)bis(1,10-phenanthroline-κ^2^N,N')cerium(III) trihydrate
• Formula: C42 H38 Ce N7 O11
• Calculated formula: C42 H38 Ce N7 O11
• SMILES: [Ce]12(OC(=O)c3cccnc3)(OC(=O)c3cccnc3)(OC(=O)c3cccnc3)([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O
• Title of publication: Diaquatris(nicotinato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N,N</i>')cerium(III) trihydrate
• Authors of publication: Liu, Fu-Chen; Li, Jian-Rong; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m9 - m10
• a: 9.058 ± 0.001 Å
• b: 12.931 ± 0.001 Å
• c: 17.879 ± 0.001 Å
• α: 85.011 ± 0.001°
• β: 80.643 ± 0.001°
• γ: 84.314 ± 0.001°
• Cell volume: 2050.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes