Information card for entry 2012531

Structure parameters

• Common name: trans-4-tert-Butylcyclohexyl Picrate
• Chemical name: trans-2-(4-tert-butylcyclohexyloxy)-1,3,5-trinitrobenzene
• Formula: C16 H21 N3 O7
• Calculated formula: C16 H21 N3 O7
• SMILES: O([C@H]1CC[C@@H](CC1)C(C)(C)C)c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: <i>cis</i>- and <i>trans</i>-2-(4-<i>tert</i>-Butylcyclohexyloxy)-1,3,5-trinitrobenzene
• Authors of publication: Spiniello, Marisa; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o94 - o96
• a: 14.95 ± 0.003 Å
• b: 8.349 ± 0.001 Å
• c: 14.292 ± 0.005 Å
• α: 90°
• β: 94.22 ± 0.03°
• γ: 90°
• Cell volume: 1779.1 ± 0.8 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.085
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes