Information card for entry 4036649

Structure parameters

• Formula: C8 H10 N2
• Calculated formula: C8 H10 N2
• SMILES: N(/C(=C/C#CC#N)C)(C)C
• Title of publication: Synthesis, Chemistry, and Photochemistry of Methylcyanobutadiyne in the Context of Space Science.
• Authors of publication: Kerisit, Nicolas; Rouxel, Cédric; Colombel-Rouen, Sophie; Toupet, Loïc; Guillemin, Jean-Claude; Trolez, Yann
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3560 - 3567
• a: 4.1693 ± 0.0005 Å
• b: 8.687 ± 0.001 Å
• c: 10.729 ± 0.002 Å
• α: 95.442 ± 0.001°
• β: 90.247 ± 0.001°
• γ: 95.864 ± 0.001°
• Cell volume: 384.78 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No