Information card for entry 7027960

Structure parameters

• Formula: C35 H59 Cl2 N6 O4 Rh
• Calculated formula: C35 H59 Cl2 N6 O4 Rh
• SMILES: [Rh]1234(N5C(=CC(=O)NC5=O)C(=O)O1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.n1c(N)cccc1N.[N+](CCCC)(CCCC)(CCCC)CCCC.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: 8.59 ± 0.001 Å
• b: 23.1529 ± 0.0011 Å
• c: 20.7496 ± 0.0014 Å
• α: 90°
• β: 97.941 ± 0.006°
• γ: 90°
• Cell volume: 4087.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections: 0.1685
• Weighted residual factors for significantly intense reflections: 0.138
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No