Information card for entry 4083143

Structure parameters

• Formula: C30 H33 Cl F6 Ir P Se2
• Calculated formula: C30 H33 Cl F6 Ir P Se2
• SMILES: c1(ccccc1)[Se]1Cc2ccccc2C[Se](c2ccccc2)[Ir]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Half-Sandwich Rhodium/Iridium(III) Complexes Designed with Cp* and 1,2-Bis(phenylchalcogenomethyl)benzene as Catalysts for Transfer Hydrogenation in Glycerol
• Authors of publication: Prakash, Om; Sharma, Kamal Nayan; Joshi, Hemant; Gupta, Pancham L.; Singh, Ajai K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2535
• a: 8.761 ± 0.003 Å
• b: 12.095 ± 0.005 Å
• c: 17.08 ± 0.009 Å
• α: 107.227 ± 0.009°
• β: 99.339 ± 0.009°
• γ: 104.003 ± 0.007°
• Cell volume: 1623 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No