Information card for entry 7242702

Structure parameters

• Formula: C36 H28 Ir N3 O2
• Calculated formula: C36 H28 Ir N3 O2
• SMILES: [Ir]1234(OC(=O)[C@@H]5[N]2(c2cccc6ccc([n]1c26)c1c4cccc1)CCCC5)[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: 10.9116 ± 0.0009 Å
• b: 12.8156 ± 0.0008 Å
• c: 11.1952 ± 0.001 Å
• α: 90°
• β: 116.915 ± 0.011°
• γ: 90°
• Cell volume: 1395.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0538
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No