Information card for entry 1506587

Structure parameters

• Formula: C18 H30 O6
• Calculated formula: C18 H30 O6
• SMILES: O1OC2(OOC3(OOC41CCCCC4)CCCCC3)CCCCC2
• Title of publication: Two separable conformers of TATP and analogues exist at room temperature.
• Authors of publication: Denekamp, C.; Gottlieb, L.; Tamiri, T.; Tsoglin, A.; Shilav, R.; Kapon, M.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2461 - 2464
• a: 11.739 ± 0.0002 Å
• b: 9.94 ± 0.0002 Å
• c: 31.993 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3733.12 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No