Information card for entry 7242712

Structure parameters

• Formula: C36 H27 Ir N3 O2
• Calculated formula: C36 H26.5 Ir N3 O2
• SMILES: [Ir]123(OC(=O)[C@@H]4[N]1=CCCC4)([n]1c(c4c2cccc4)ccc2ccc[c]c12)[n]1c(c2c3cccc2)ccc2ccccc12
• Title of publication: DCM self-trapping by the host deformation in flexible host–guest molecules
• Authors of publication: Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 4136 - 4142
• a: 10.5542 ± 0.0002 Å
• b: 17.6038 ± 0.0004 Å
• c: 16.6076 ± 0.0003 Å
• α: 90°
• β: 91.163 ± 0.002°
• γ: 90°
• Cell volume: 3084.96 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No