Information card for entry 4513316

Structure parameters

• Formula: C12.61 H8.61 N1.39
• Calculated formula: C12.6 H8.6 N1.4
• 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: 6.7378 ± 0.0008 Å
• b: 11.612 ± 0.002 Å
• c: 11.4552 ± 0.0015 Å
• α: 90°
• β: 96.012 ± 0.011°
• γ: 90°
• Cell volume: 891.3 ± 0.2 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: 0.1918
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No