Information card for entry 4517282

Structure parameters

• Formula: C15 H10 N4
• Calculated formula: C15 H10 N4
• SMILES: c12ccccc1ccc(c2)/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: 6.8145 ± 0.0004 Å
• b: 6.9404 ± 0.0004 Å
• c: 27.8047 ± 0.0018 Å
• α: 90.453 ± 0.003°
• β: 91.895 ± 0.003°
• γ: 103.098 ± 0.003°
• Cell volume: 1279.96 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1858
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No