Information card for entry 2311889

Structure parameters

• Chemical name: Bis(tetra-<i>n</i>-butylammonium) diaquabis(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide-6-carboxylato-κ<i>N</i>^1^)cobalt(II) 1.8-hydrate
• Formula: C42 H83.6 Co N6 O11.8
• Calculated formula: C42 H80 Co N6 O11.8
• Title of publication: A phase transition caught in mid-course: independent and concomitant analyses of the monoclinic and triclinic structures of (ⁿBu₄N)[Co(orotate)₂(bipy)]·3H₂O.
• Authors of publication: Castro, Miguel; Falvello, Larry R.; Forcén-Vázquez, Elena; Guerra, Pablo; Al-Kenany, Nuha A; Martínez, Gema; Tomás, Milagros
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 9
• Pages of publication: 731 - 742
• a: 12.363 ± 0.0004 Å
• b: 12.6281 ± 0.0005 Å
• c: 16.3765 ± 0.0006 Å
• α: 89.948 ± 0.003°
• β: 95.46 ± 0.003°
• γ: 96.455 ± 0.003°
• Cell volume: 2528.86 ± 0.16 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: 0.1078
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No