Information card for entry 4513307

Structure parameters

• Formula: C13 H9 N
• Calculated formula: C13 H9 N
• SMILES: n1c2ccccc2cc2ccccc12
• Title of publication: Expanding the Scope of Molecular Mixed Crystals Enabled by Three Component Solid Solutions
• Authors of publication: Lusi, Matteo; Vitorica-Yrezabal, Inigo J.; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 4098
• a: 11.183 ± 0.005 Å
• b: 5.9341 ± 0.0012 Å
• c: 13.59 ± 0.004 Å
• α: 90°
• β: 99.84 ± 0.04°
• γ: 90°
• Cell volume: 888.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.4477
• Residual factor for significantly intense reflections: 0.2058
• Weighted residual factors for significantly intense reflections: 0.3984
• Weighted residual factors for all reflections included in the refinement: 0.5748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No