Information card for entry 7210088

Structure parameters

• Formula: C12 H12 N4 O
• Calculated formula: C12 H12 N4 O
• SMILES: c1n(ccn1)CC#CC#CCn1cncc1.O
• 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: 10.353 ± 0.0003 Å
• b: 12.3146 ± 0.0003 Å
• c: 9.4233 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.41 ± 0.05 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9727
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No