Information card for entry 1544294

Structure parameters

• Chemical name: 7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
• Formula: C30 H55 N5 O
• Calculated formula: C30 H55 N5 O
• SMILES: O=C1N(c2n(N=C(C1CCCCCCCCCCCC)C)cnn2)CCCCCCCCCCCC
• Title of publication: 7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
• Authors of publication: El Bakri, Youness; Harmaoui, Abdallah; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161587
• a: 8.8895 ± 0.0007 Å
• b: 8.9652 ± 0.0007 Å
• c: 19.6555 ± 0.0015 Å
• α: 95.093 ± 0.003°
• β: 95.922 ± 0.003°
• γ: 98.563 ± 0.003°
• Cell volume: 1532.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes