Information card for entry 4078554

Structure parameters

• Formula: C105 H120 Cl8 Ir2 N4 P2
• Calculated formula: C105 H120 Cl8 Ir2 N4 P2
• SMILES: C(c1ccccc1)(c1ccccc1)P(C1=CN(C(N1c1c(C)cc(C)cc1C)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl)c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.C(Cl)Cl.C(Cl)Cl
• Title of publication: 4-Phosphino-Substituted N-Heterocyclic Carbenes (NHCs) from the Abnormal Reaction of NHCs with Phosphaalkenes
• Authors of publication: Bates, Joshua I.; Gates, Derek P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4529
• a: 15.9409 ± 0.0013 Å
• b: 16.121 ± 0.0012 Å
• c: 20.8548 ± 0.0015 Å
• α: 89.941 ± 0.004°
• β: 68.341 ± 0.005°
• γ: 76.55 ± 0.004°
• Cell volume: 4823 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No