Information card for entry 4086725

Structure parameters

• Formula: C25 H40 Cl Ir N4
• Calculated formula: C25 H40 Cl Ir N4
• SMILES: [IrH]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)=C1NC(=CN1CN1C=5NC(=C1)C(C)(C)C)C(C)(C)C.[Cl-]
• Title of publication: Synthesis and Reactivity of Bis(protic N-heterocyclic carbene)iridium(III) Complexes
• Authors of publication: Gomez-Lopez, Jessica L.; Chávez, Daniel; Parra-Hake, Miguel; Royappa, Arun T.; Rheingold, Arnold L.; Grotjahn, Douglas B.; Miranda-Soto, Valentín
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3148
• a: 25.892 ± 0.003 Å
• b: 25.892 ± 0.003 Å
• c: 27.666 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18547 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No