Information card for entry 4023072

Structure parameters

• Formula: C8 H8 N2
• Calculated formula: C8 H8 N2
• SMILES: c1cccn1n1cccc1
• Title of publication: 1,1'-Bipyrroles: Synthesis and Stereochemistry
• Authors of publication: Sanjeev K. Dey; David A. Lightner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9395 - 9397
• a: 10.7984 ± 0.0002 Å
• b: 10.7984 ± 0.0002 Å
• c: 11.9281 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1390.88 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No