Information card for entry 4066057

Structure parameters

• Formula: C36 H42 Cl N2 Rh
• Calculated formula: C36 H42 Cl N2 Rh
• SMILES: [Rh]123(Cl)(=C4N5[C@H]([C@H]6N4c4c(CCC6)cccc4)CCCc4c5cccc4)[CH]4CC[CH]1=[CH]2CC[CH]3=4.c1(ccccc1)C.[Rh]123(Cl)(=C4N5[C@@H]([C@@H]6N4c4c(CCC6)cccc4)CCCc4c5cccc4)[CH]4CC[CH]1=[CH]2CC[CH]3=4.c1(ccccc1)C
• Title of publication: Synthesis and Structure of Fused N-Heterocylic Carbenes and Their Rhodium Complexes.
• Authors of publication: Li, Jean; Stewart, Ian C.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3765 - 3768
• a: 10.1852 ± 0.0004 Å
• b: 11.0172 ± 0.0004 Å
• c: 14.5013 ± 0.0005 Å
• α: 94.162 ± 0.002°
• β: 91.706 ± 0.002°
• γ: 109.954 ± 0.002°
• Cell volume: 1522.92 ± 0.1 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: 0.0361
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No