Information card for entry 2014105

Structure parameters

• Common name: 5,6,7,8,13,14-hexahydrobis[1,2,5]oxadiazolo[3,4-b:3',4'-f] [1,8,4,5]dioxadiazacyclododecine
• Chemical name: 6,9,14,17-tetraoxa-2,3,5,7,16,18-hexaazatricyclo[13.3.0.0^4,8^]octadeca- 4,7,15,18-tetraene
• Formula: C8 H10 N6 O4
• Calculated formula: C8 H10 N6 O4
• SMILES: O1c2c(NNc3c(OCCCC1)non3)non2
• Title of publication: Difurazano[3,4-<i>b</i>:3',4'-<i>f</i>]-4,5-diaza-1,8-dioxacyclododecine and an acyclic analogue
• Authors of publication: Averkiev, Boris B.; Timofeeva, Tatiana V.; Sheremetev, Aleksey B.; Shatunova, Elena V.; Antipin, Mikhail Yu.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o520 - o523
• a: 8.3331 ± 0.0012 Å
• b: 14.695 ± 0.002 Å
• c: 9.2384 ± 0.0013 Å
• α: 90°
• β: 106.619 ± 0.003°
• γ: 90°
• Cell volume: 1084 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes