Information card for entry 4516291

Structure parameters

• Formula: C58 H42 B2 N2 O4
• Calculated formula: C58 H42 B2 N2 O4
• SMILES: [B]1(c2ccccc2)([n]2ccc(cc2)/C=C/c2cc[n]([B]3(c4ccccc4)Oc4c(O3)cc3c(c4)cccc3)cc2)Oc2cc3c(cc2O1)cccc3.c1c2c(ccc1)cc1ccccc1c2
• Title of publication: Selective Isolation of Polycyclic Aromatic Hydrocarbons by Self-Assembly of a Tunable N→B Clathrate
• Authors of publication: Herrera-España, Angel D.; Campillo-Alvarado, Gonzalo; Román-Bravo, Perla; Herrera-Ruiz, Dea; Höpfl, Herbert; Morales-Rojas, Hugo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1572
• a: 7.3455 ± 0.0003 Å
• b: 20.4878 ± 0.0009 Å
• c: 14.8292 ± 0.0007 Å
• α: 90°
• β: 103.606 ± 0.001°
• γ: 90°
• Cell volume: 2169.06 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No