Information card for entry 7131868

Structure parameters

• Formula: C79 H120 Ca2 Ir N4 O2
• Calculated formula: C70 H99 Ca2 Ir N4 O2
• SMILES: [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)C=[O]1[Ca]2(N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)[O]([Ca]21[N](=C(C=C(N2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)=C5
• Title of publication: Calcium-Stabilised Transition Metal Bis(Formyl) Complexes: Structure and Bonding
• Authors of publication: Parr, Joseph; White, Andrew J. P.; Crimmin, Mark Richard
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 14.217 ± 0.0003 Å
• b: 14.8985 ± 0.0003 Å
• c: 36.7785 ± 0.0005 Å
• α: 90°
• β: 97.7586 ± 0.0015°
• γ: 90°
• Cell volume: 7718.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No