Information card for entry 7242703

Structure parameters

• Chemical name: Δ-D-pca
• Formula: C37 H34 Ir N3 O3
• Calculated formula: C37 H34 Ir N3 O3
• SMILES: [Ir]123(OC(=O)[C@@H]4[NH]1CCCC4)([n]1c(c4c2cccc4)ccc2ccccc12)[n]1c(c2c3cccc2)ccc2ccccc12.OC
• 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: 17.1672 ± 0.0003 Å
• b: 17.1672 ± 0.0003 Å
• c: 11.4013 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3360.11 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No