Information card for entry 4122925

Structure parameters

• Formula: C45 H48 Cl2 N5 O3 Rh
• Calculated formula: C45 H48 Cl2 N5 O3 Rh
• SMILES: [Cl-].[Cl-].[Rh]123([NH]=C4c5ccccc5c5ccc6ccccc6c5C4=[NH]1)([n]1cccc4ccc5ccc[n]2c5c14)[n]1ccccc1C(C)(C)O3.O(CC)CC.OC(C)C
• Title of publication: An Unusual Ligand Coordination Gives Rise to a New Family of Rhodium Metalloinsertors with Improved Selectivity and Potency.
• Authors of publication: Komor, Alexis C.; Barton, Jacqueline K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14160
• a: 9.1633 ± 0.0011 Å
• b: 15.4046 ± 0.0019 Å
• c: 16.791 ± 0.002 Å
• α: 110.881 ± 0.002°
• β: 94.61 ± 0.002°
• γ: 105.705 ± 0.002°
• Cell volume: 2090.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No