Information card for entry 2213880

Structure parameters

• Chemical name: 2,17-Dibromo-6,7,9,10,12,13- hexahydrodibenzo[b,e][1,4,7,10,13]pentaoxacyclopentadecin monohydrate
• Formula: C18 H20 Br2 O6
• Calculated formula: C18 H20 Br2 O6
• SMILES: Brc1ccc2OCCOCCOCCOc3c(Oc2c1)cc(Br)cc3.O
• Title of publication: 2,17-Dibromo-6,7,9,10,12,13-hexahydrodibenzo[<i>b</i>,<i>e</i>][1,4,7,10,13]pentaoxacyclopentadecin monohydrate
• Authors of publication: Kotlyar, Sergei A.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Grygorash, Ruslan Ya.; Pluzhnik-Gladyr, Sergei M.; Kamalov, Gerbert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2904 - o2904
• a: 10.012 ± 0.005 Å
• b: 26.85 ± 0.005 Å
• c: 7.031 ± 0.005 Å
• α: 90°
• β: 101.245 ± 0.005°
• γ: 90°
• Cell volume: 1853.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes