Information card for entry 7150107

Structure parameters

• Formula: C12 H14 N2 O
• Calculated formula: C12 H14 N2 O
• SMILES: O=C1NC2=CC(=C1C#N)CCCCCC2
• Title of publication: Novel synthesis, static and dynamic properties, and structural characteristics of 5-cyano[n](2,4)pyridinophane-6-ones (n= 9-6) and their chemical transformations.
• Authors of publication: Nitta, Makoto; Sakakida, Tsuyoshi; Miyabara, Hideo; Yamamoto, Hiroyuki; Naya, Shin-ichi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 638 - 644
• a: 9.6984 ± 0.0002 Å
• b: 16.5958 ± 0.0003 Å
• c: 25.445 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4095.44 ± 0.15 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No