Information card for entry 7242700

Structure parameters

• Formula: C37.5 H29.5 Cl4.5 Ir N3 O2
• Calculated formula: C37.5 H29.5 Cl4.5 Ir N3 O2
• SMILES: [Ir]123(OC(=O)C4=[N]1CCCC4)([n]1c(c4c2cccc4)ccc2c1cccc2)[n]1c(c2c3cccc2)ccc2c1cccc2.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 11.6933 ± 0.0006 Å
• b: 19.4475 ± 0.0009 Å
• c: 15.7924 ± 0.0007 Å
• α: 90°
• β: 104.568 ± 0.005°
• γ: 90°
• Cell volume: 3475.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0853
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No