Information card for entry 4078314

Structure parameters

• Formula: C30 H36 Br N4 Rh
• Calculated formula: C30 H36 Br N4 Rh
• SMILES: [Rh]123(Br)(=C4N(c5nc6nc(cc(c6cc5)C)C)C=CN4C(C)C)[CH]4=[CH]3CC[CH]2=[CH]1CC4.c1ccccc1
• Title of publication: Bifunctional Water Activation for Catalytic Hydration of Organonitriles
• Authors of publication: Daw, Prosenjit; Sinha, Arup; Rahaman, S. M. Wahidur; Dinda, Shrabani; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3790 - 3797
• a: 11.64 ± 0.002 Å
• b: 13.661 ± 0.002 Å
• c: 17.73 ± 0.003 Å
• α: 90.036 ± 0.003°
• β: 97.222 ± 0.003°
• γ: 91.916 ± 0.003°
• Cell volume: 2795.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No