Information card for entry 4513823

Structure parameters

• Formula: C27 H31 F3 Ir N3 O3 S
• Calculated formula: C27 H31 F3 Ir N3 O3 S
• Title of publication: A Prolific Catalyst for Selective Conversion of Neat Glycerol to Lactic Acid
• Authors of publication: Lu, Zhiyao; Demianets, Ivan; Hamze, Rasha; Terrile, Nicholas J.; Williams, Travis J.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2014
• a: 11.0313 ± 0.0004 Å
• b: 26.4631 ± 0.0009 Å
• c: 19.9865 ± 0.0007 Å
• α: 90°
• β: 98.415 ± 0.001°
• γ: 90°
• Cell volume: 5771.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No