Information card for entry 4030417

Structure parameters

• Formula: C17 H18 N4 O4
• Calculated formula: C17 H18 N4 O4
• SMILES: O=N(=O)c1c(NN=C[C@@H]2[C@@H]3C=C[C@H]4C[C@@H]3CC[C@@H]24)ccc(N(=O)=O)c1.O=N(=O)c1c(NN=C[C@H]2[C@H]3C=C[C@@H]4C[C@H]3CC[C@H]24)ccc(N(=O)=O)c1
• Title of publication: Synthetic Studies toward Polytwistane Hydrocarbon Nanorods.
• Authors of publication: Olbrich, Martin; Mayer, Peter; Trauner, Dirk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2042 - 2055
• a: 10.548 ± 0.0005 Å
• b: 20.8588 ± 0.001 Å
• c: 7.67 ± 0.0003 Å
• α: 90°
• β: 110.904 ± 0.002°
• γ: 90°
• Cell volume: 1576.47 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1401
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.2965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No