Information card for entry 7220122

Structure parameters

• Formula: C12 H11 N3
• Calculated formula: C12 H11 N3
• SMILES: N(c1ccc(cc1)C=C(C#N)C#N)(C)C
• Title of publication: An investigation on single crystal growth, structural, thermal and optical properties of a series of organic D‒π‒A push-pull materials
• Authors of publication: Gupta, Vinod Kumar; Singh, Ram Adhar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 3.989 ± 0.0005 Å
• b: 14.0371 ± 0.0012 Å
• c: 9.543 ± 0.0012 Å
• α: 90°
• β: 100.572 ± 0.012°
• γ: 90°
• Cell volume: 525.28 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No