Information card for entry 7203053

Structure parameters

• Formula: C42 H84 N6 Ni O12
• Calculated formula: C42 H82 N6 Ni O12
• SMILES: [Ni]12(N3C(=O)NC(=O)C=C3C(=O)O1)(N1C(=O)NC(=O)C=C1C(=O)O2)([OH2])[OH2].O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Using the crystal to engineer the molecule: cis-trans-isomer selection in anionic bis(orotate) complexes
• Authors of publication: Falvello, Larry R.; Ferrer, Daniel; Piedrafita, María; Soler, Tatiana; Tomás, Milagros
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 852
• a: 12.1915 ± 0.0004 Å
• b: 12.3098 ± 0.0006 Å
• c: 16.4178 ± 0.0007 Å
• α: 90.374 ± 0.004°
• β: 96.009 ± 0.003°
• γ: 95.849 ± 0.003°
• Cell volume: 2437.24 ± 0.18 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: 0.1034
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No