Information card for entry 7203052

Structure parameters

• Formula: C10 H16 Cs2 N4 Ni O14
• Calculated formula: C10 H16 Cs2 N4 Ni O14
• SMILES: C1(=O)N2C(=CC(=O)N1)C(=O)O[Ni]12([OH2])(N2C(=O)NC(=O)C=C2C(=O)O1)[OH2].[Cs+].O.O.[Cs+].O.O
• 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: 7.1982 ± 0.0005 Å
• b: 8.634 ± 0.0006 Å
• c: 9.2042 ± 0.0007 Å
• α: 105.813 ± 0.001°
• β: 99.892 ± 0.001°
• γ: 112.181 ± 0.001°
• Cell volume: 484.83 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0147
• Residual factor for significantly intense reflections: 0.014
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No