Information card for entry 7107398

Structure parameters

• Formula: C32 H41 Cl N3 O Rh
• Calculated formula: C32 H41 Cl N3 O Rh
• SMILES: C1(N(C(=N\C(C)C)\C(=O)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Rh]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• Title of publication: Interplay between an elusive 4-(isopropylamino)imidazol-2-ylidene and its isolable mesoionic tautomer, and associated reactivities
• Authors of publication: Vincent Cesar; Jean-Christophe Tourneux; Nadia Vujkovic; Remy Brousses; Noel Lugan; Guy Lavigne
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2349
• a: 8.355 ± 0.005 Å
• b: 12.164 ± 0.005 Å
• c: 15.375 ± 0.005 Å
• α: 87.11 ± 0.005°
• β: 86.36 ± 0.005°
• γ: 88.95 ± 0.005°
• Cell volume: 1557.2 ± 1.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No