Information card for entry 4086047

Structure parameters

• Common name: Integration of JA205
• Formula: C66 H69 Cl N P3 Rh
• Calculated formula: C66 H69 Cl N P3 Rh
• SMILES: c1c(cccc1)C.Cl[Rh]12([P](c3ccccc3)(c3c(ccc(c3)C(C)(C)C)C2c2c([P]1(c1ccccc1)c1ccccc1)cc(cc2)C(C)(C)C)c1ccccc1)[PH](c1ccccc1)c1ccccc1N(C)C
• Title of publication: Different Coordination Modes of the Ph2PCsp3PPh2Pincer Ligand in Rhodium Complexes as a Consequence of Csp3‒H Metal Interaction
• Authors of publication: Arras, Janet; Speth, Hansjörg; Mayer, Hermann A.; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3629
• a: 19.6864 ± 0.0009 Å
• b: 53.858 ± 0.002 Å
• c: 10.8386 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11491.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No