Information card for entry 2227034

Structure parameters

• Chemical name: 5,11-Diisopropyl-2,8-dimethyl-1<i>H</i>,7<i>H</i>- diimidazo[c,h][1,6]diazecine dihydrate
• Formula: C18 H34 N6 O2
• Calculated formula: C18 H34 N6 O2
• SMILES: c1(C)[nH]c2c(n1)CN(Cc1c(CN(C2)C(C)C)nc(C)[nH]1)C(C)C.O.O
• Title of publication: 5,11-Diisopropyl-2,8-dimethyl-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine dihydrate
• Authors of publication: Mendoza-Díaz, Guillermo; Betancourt-Mendiola, María de Lourdes; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1958 - o1959
• a: 12.571 ± 0.003 Å
• b: 14.665 ± 0.003 Å
• c: 10.877 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.2 ± 1 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes