Information card for entry 2311892

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 H54 Co N7 O11
• SMILES: C1(=O)N2C(=CC(=O)N1)C(=O)O[Co]132([n]2ccccc2c2cccc[n]32)OC(=O)C2=CC(=O)NC(=O)N12.C(CCC)[N+](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: 13.0259 ± 0.0004 Å
• b: 9.3504 ± 0.0003 Å
• c: 16.3308 ± 0.0005 Å
• α: 90°
• β: 103.847 ± 0.003°
• γ: 90°
• Cell volume: 1931.24 ± 0.11 ų
• Cell temperature: 220 ± 1 K
• Ambient diffraction temperature: 220 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No