Information card for entry 7023297

Structure parameters

• Formula: C36 H30 I N2 O P
• Calculated formula: C36 H30 I N2 O P
• SMILES: [I-].P(c1c(c2c(n3c[n+](cc3)C)ccc3ccccc23)c2ccccc2cc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Synthesis of iridium and rhodium complexes with new chiral phosphine-NHC ligands based on 1,1'-binaphthyl framework and their application in asymmetric hydrogenation.
• Authors of publication: Gu, Peng; Zhang, Jun; Xu, Qin; Shi, Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13599 - 13606
• a: 9.694 ± 0.0006 Å
• b: 16.1252 ± 0.001 Å
• c: 19.7229 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3083 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No