Information card for entry 4030407

Structure parameters

• Formula: C28 H28 Br P Pd
• Calculated formula: C28 H28 Br P Pd
• SMILES: [Pd]12(Br)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH]3=[CH]1[C@@H]1[C@H]2[C@H]2CC[C@@H]1[C@@H]3C2.[Pd]12(Br)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH]3=[CH]1[C@H]1[C@@H]2[C@@H]2CC[C@H]1[C@H]3C2
• 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: 9.5062 ± 0.0003 Å
• b: 19.6014 ± 0.0006 Å
• c: 12.7805 ± 0.0005 Å
• α: 90°
• β: 103.203 ± 0.004°
• γ: 90°
• Cell volume: 2318.5 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0551
• 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