Information card for entry 4078248

Structure parameters

• Common name: Ir(TTP)(CO)NCS (Compound #6)
• Formula: C50 H36 Ir N5 O S
• Calculated formula: C50 H36 Ir N5 O S
• SMILES: [Ir]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(C)cc1)cc2)c1ccc(C)cc1)cc3)c1ccc(C)cc1)cc6)c1ccc(C)cc1)(N=C=S)C#[O]
• Title of publication: Olefin Cyclopropanation Catalyzed by Iridium(III) Porphyrin Complexes
• Authors of publication: Anding, Bernie J.; Ellern, Arkady; Woo, L. Keith
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3628
• a: 9.9086 ± 0.0011 Å
• b: 9.2532 ± 0.001 Å
• c: 22.278 ± 0.002 Å
• α: 90°
• β: 95.895 ± 0.002°
• γ: 90°
• Cell volume: 2031.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No