Information card for entry 4071543

Structure parameters

• Formula: C27 H36 Cl N2 O3 Rh
• Calculated formula: C27 H36 Cl N2 O3 Rh
• SMILES: c12c3cc(cc1C1=[N](C(CO1)(C)C)[Rh]2(c1ccc(cc1)C)(Cl)([N]1=C3OCC1(C)C)[OH2])C(C)(C)C
• Title of publication: Amine-Assisted C−Cl Bond Activation of Aryl Chlorides by a (Phebox)Rh-Chloro Complex
• Authors of publication: Ito, Jun-ichi; Miyakawa, Takeshi; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3312
• a: 15.962 ± 0.002 Å
• b: 10.6524 ± 0.0014 Å
• c: 17.215 ± 0.002 Å
• α: 90°
• β: 114.013 ± 0.002°
• γ: 90°
• Cell volume: 2673.8 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No