Information card for entry 7027958

Structure parameters

• Formula: C20 H32 Cl2 Ir N3 O4
• Calculated formula: C20 H32 Cl2 Ir N3 O4
• SMILES: [Ir]1234(N5C(=CC(=O)NC5=O)C(=O)O1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[NH+](CC)(CC)CC.C(Cl)Cl
• Title of publication: Orotate complexes of rhodium(I) and iridium(I): effect of coligand, counter ion, and solvent of crystallisation on association via complementary hydrogen bonding
• Authors of publication: James, Stuart L.; Mingos, D. Michael P.; Xu, Xingling; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 8
• Pages of publication: 1335
• a: 15.9618 ± 0.001 Å
• b: 9.881 ± 0.0002 Å
• c: 29.6845 ± 0.0011 Å
• α: 90°
• β: 96.832 ± 0.004°
• γ: 90°
• Cell volume: 4648.6 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No