Information card for entry 1514580

Structure parameters

• Formula: C20 H26 Cl3 N2 Rh
• Calculated formula: C20 H26 Cl3 N2 Rh
• SMILES: [Rh]12345(Cl)([N]6=C(NCC6)c6ccccc16)[c]1(C)[c]2([c]4(C)[c]5([c]31C)C)C.ClCCl
• Title of publication: Long-range metal‒ligand bifunctional catalysis: cyclometallated iridium catalysts for the mild and rapid dehydrogenation of formic acid
• Authors of publication: Barnard, Jonathan H.; Wang, Chao; Berry, Neil G.; Xiao, Jianliang
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1234
• a: 10.499 ± 0.0005 Å
• b: 10.5404 ± 0.0005 Å
• c: 11.0455 ± 0.0006 Å
• α: 63.986 ± 0.001°
• β: 85.787 ± 0.001°
• γ: 69.884 ± 0.001°
• Cell volume: 1027.14 ± 0.09 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100 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: 0.0267
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No