Information card for entry 4517283

Structure parameters

• Formula: C15 H10 N4
• Calculated formula: C15 H10 N4
• SMILES: c1cccc2cccc(c12)/C=N/C(=C(C#N)\N)C#N
• Title of publication: Modulation of Weak Interactions in Structural Isomers: Positional Isomeric Effects on Crystal Packing and Physical Properties and Solid-State Thin-Film Fabrication
• Authors of publication: Monika,; Verma, Abhineet; Tiwari, Manish Kumar; Show, Bibhutibhushan; Saha, Satyen
• Journal of publication: ACS Omega
• Year of publication: 2019
• a: 7.165 ± 0.002 Å
• b: 43.924 ± 0.009 Å
• c: 8.416 ± 0.002 Å
• α: 90°
• β: 106.87 ± 0.03°
• γ: 90°
• Cell volume: 2534.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.2067
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No