Information card for entry 2311891

Structure parameters

• Chemical name: Tetra-<i>n</i>-butylammonium (2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(2,4-dioxo-1,2,3,4-\ tetrahydropyrimidin-1-ide-6-carboxylato-κ<i>N</i>^1^)cobalt(III) trihydrate
• Formula: C36 H54 Co N7 O11
• Calculated formula: C36 H48 Co N7 O11
• SMILES: [Co]123(N4C(=O)NC(=O)C=C4C(=O)O1)(N1C(=O)NC(=O)C=C1C(=O)O2)[n]1ccccc1c1[n]3cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• 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: 12.9054 ± 0.0008 Å
• b: 9.3791 ± 0.0008 Å
• c: 16.129 ± 0.0012 Å
• α: 88.724 ± 0.006°
• β: 102.898 ± 0.006°
• γ: 88.528 ± 0.006°
• Cell volume: 1901.6 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1377
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.439
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No