Information card for entry 7204155

Structure parameters

• Chemical name: 5-amino-3-(6-hexenyl)-imino-1,2,6,7-tetracyano-pyrrolizine
• Formula: C17 H13 N7
• Calculated formula: C17 H13 N7
• SMILES: n12c(c(c(c2c(c(c1N)C#N)C#N)C#N)C#N)=NCCCCC=C
• Title of publication: 5-Amino-3-imino-1,2,6,7-tetracyano-3H-pyrrolizine: synthesis of alkylimino derivatives. X-Ray crystal and molecular structures of the hex-5-enyl, and Langmuir–Blodgett film of the octyl and octadecyl derivatives
• Authors of publication: Flamini, Alberto; Fares, Vincenzo; Capobianchi, Aldo; Valentini, Veronica
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 3069
• a: 6.136 Å
• b: 30.47 Å
• c: 9.285 Å
• α: 90°
• β: 102.81°
• γ: 90°
• Cell volume: 1692.75 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.0982
• Goodness-of-fit parameter for significantly intense reflections: 2.2
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No