Information card for entry 4003287

Structure parameters

• Formula: C28 H19 N O
• Calculated formula: C28 H19 N O
• SMILES: c1(c2ccccc2c(c2ccccc12)OC)c1c2ccccc2nc2ccccc12
• Title of publication: Discrete Self-Assembly and Functionality of Guest Molecules in an Organic Framework
• Authors of publication: Ando, Shinji; Fukushima, Takanori; Yamaguchi, Takeo
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 5847
• a: 23.9625 ± 0.0004 Å
• b: 12.8754 ± 0.0002 Å
• c: 12.4685 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3846.87 ± 0.13 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No