Information card for entry 4500025

Structure parameters

• Formula: C7 H7 N7
• Calculated formula: C7 H7 N7
• SMILES: c1cnc(cn1)c1nc(nc(n1)N)N
• Title of publication: Surrogates of 2,2'-Bipyridine Designed to Chelate Ag(I) and Create Metallotectons for Engineering Hydrogen-Bonded Crystals
• Authors of publication: Duong, Adam; Valérie Métivaud; Maris, Thierry; Wuest,James D
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Pages of publication: 2026 - 2034
• a: 9.0902 ± 0.0006 Å
• b: 6.8526 ± 0.0004 Å
• c: 12.999 ± 0.0008 Å
• α: 90°
• β: 103.304 ± 0.003°
• γ: 90°
• Cell volume: 788 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0423
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No