Information card for entry 7242701

Structure parameters

• Chemical name: Rac-pq-DL-pca
• Formula: C36 H30 Ir N3 O2
• Calculated formula: C36 H30 Ir N3 O2
• SMILES: [Ir]123(OC(=O)C4[NH]1CCCC4)([n]1c(c4ccccc24)ccc2c1cccc2)[n]1c(c2c3cccc2)ccc2c1cccc2
• 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: 9.5848 ± 0.0006 Å
• b: 11.213 ± 0.0006 Å
• c: 15.3359 ± 0.0006 Å
• α: 79.265 ± 0.004°
• β: 87.618 ± 0.004°
• γ: 83.077 ± 0.005°
• Cell volume: 1607.26 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No