Information card for entry 4003284

Structure parameters

• Formula: C30 H21 N3 O
• Calculated formula: C30 H21 N3 O
• SMILES: Oc1c2c(c(c3c4ccccc4nc4c3cccc4)c3c1cccc3)cccc2.c1cnc[nH]1
• 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: 8.84 ± 0.003 Å
• b: 28.972 ± 0.008 Å
• c: 9.023 ± 0.003 Å
• α: 90°
• β: 106.224 ± 0.004°
• γ: 90°
• Cell volume: 2218.9 ± 1.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No