Information card for entry 2238253

Structure parameters

• Chemical name: (3-Acetyl-4-methyl-1<i>H</i>-pyrazol-1-ide-5-carboxylato)bis(1,10-phenanthroline)nickel(II) 3.5-hydrate
• Formula: C31 H29 N6 Ni O6.5
• Calculated formula: C31 H29 N6 Ni O6.5
• Title of publication: (3-Acetyl-4-methyl-1<i>H</i>-pyrazol-1-ide-5-carboxylato)bis(1,10-phenanthroline)nickel(II) 3.5-hydrate
• Authors of publication: Malinkin, Sergey; Kapshuk, Anatoliy A.; Gumienna-Kontecka, Elzbieta; Prisyazhnaya, Elena V.; Iskenderov, Turganbay S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m417 - m418
• a: 9.865 ± 0.003 Å
• b: 11.659 ± 0.004 Å
• c: 13.561 ± 0.005 Å
• α: 91.91 ± 0.03°
• β: 98.85 ± 0.03°
• γ: 105.2 ± 0.04°
• Cell volume: 1482.8 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1554
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes