Information card for entry 7210087

Structure parameters

• Formula: C20 H14 N4
• Calculated formula: C20 H14 N4
• SMILES: n1(c2c(nc1)cccc2)CC#CC#CCn1c2c(nc1)cccc2
• Title of publication: Stability and solid-state polymerization reactivity of imidazolyl- and benzimidazolyl-substituted diacetylenes: pivotal role of lattice water
• Authors of publication: Fahsi, Karim; Deschamps, Jérôme; Chougrani, Kamel; Viau, Lydie; Boury, Bruno; Vioux, André; van der Lee, Arie; Dutremez, Sylvain G.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 4261
• a: 11.399 ± 0.0004 Å
• b: 15.5354 ± 0.0005 Å
• c: 9.2351 ± 0.0003 Å
• α: 90°
• β: 109.568 ± 0.004°
• γ: 90°
• Cell volume: 1540.97 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No