Information card for entry 7001337

Structure parameters

• Formula: C73 H61 Cl11 Ir2 N4 O14 P2
• Calculated formula: C70 H58 Cl2 Ir2 N4 O14 P2
• SMILES: [n]1(ccccc1)[Ir]123([P](c4ccccc4)(c4c(C1=[O][Ir]15(C(c6c(cccc6)[P]1(c1ccccc1)c1ccccc1)=[O]2)([n]1c2c(C5=O)cccc2ccc1)[n]1ccccc1)cccc4)c1ccccc1)[n]1cccc2c1c(C3=O)ccc2.[O-]Cl(=O)(=O)=O.OC.[O-]Cl(=O)(=O)=O.OC
• Title of publication: New hydridoirida-β-diketones derived from 8-quinoline-carbaldehyde and o-(diphenylphosphino)benzaldehyde
• Authors of publication: Ciganda, Roberto; Garralda, María A.; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 21
• Pages of publication: 4227 - 4235
• a: 14.3394 ± 0.0013 Å
• b: 24.166 ± 0.002 Å
• c: 16.4514 ± 0.0018 Å
• α: 90°
• β: 119.119 ± 0.002°
• γ: 90°
• Cell volume: 4980.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1396
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No