Information card for entry 7032296

Structure parameters

• Formula: C30 H27 Cl F6 Ir N4 O P
• Calculated formula: C30 H27 Cl F6 Ir N4 O P
• SMILES: [Ir]123(Cl)([n]4c(c5c3cccc5)cc(cc4)C)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mono- and bimetallic Ir(iii) based catalysts for the homogeneous photocatalytic reduction of CO2 under visible light irradiation. New insights into catalyst deactivation.
• Authors of publication: Reithmeier, Richard O.; Meister, Simon; Rieger, Bernhard; Siebel, Armin; Tschurl, Martin; Heiz, Ulrich; Herdtweck, Eberhardt
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 35
• Pages of publication: 13259 - 13269
• a: 8.4917 ± 0.0002 Å
• b: 27.4235 ± 0.0007 Å
• c: 13.0479 ± 0.0003 Å
• α: 90°
• β: 100.888 ± 0.001°
• γ: 90°
• Cell volume: 2983.8 ± 0.12 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 8
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7031725
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No