Information card for entry 1508420

Structure parameters

• Formula: C24 H20 N6 Ni O8
• Calculated formula: C24 H20 N6 Ni O8
• SMILES: [Ni]12([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: [Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex with a Remarkably Complicated Structure that Simplifies on Heating
• Authors of publication: Prior, Timothy J.; Rujiwatra, Apinpus; Chimupala, Yothin
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 178 - 194
• a: 19.032 ± 0.001 Å
• b: 47.979 ± 0.003 Å
• c: 17.596 ± 0.001 Å
• α: 90°
• β: 116.066 ± 0.004°
• γ: 90°
• Cell volume: 14433.3 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1102
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No