Information card for entry 4034456

Structure parameters

• Formula: C10 H7 N3
• Calculated formula: C10 H7 N3
• SMILES: n1c2c(cc(c1N)C#N)cccc2
• Title of publication: Formation or Cleavage of Rings via Sulfide-Mediated Reduction Offers Background-Free Detection of Sulfide.
• Authors of publication: Ghosh, Sanjib; Roy, Biswajit; Bandyopadhyay, Subhajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12031 - 12039
• a: 6.7285 ± 0.0017 Å
• b: 6.8933 ± 0.0014 Å
• c: 9.436 ± 0.0016 Å
• α: 96.507 ± 0.016°
• β: 104.492 ± 0.019°
• γ: 98.12 ± 0.019°
• Cell volume: 414.41 ± 0.16 ų
• Cell temperature: 114 ± 20 K
• Ambient diffraction temperature: 114 ± 20 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: 0.1049
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No