Information card for entry 4030411

Structure parameters

• Formula: C51.59 H53.82 Br O0.71 P2 Pd
• Calculated formula: C51.59 H53.82 Br O0.705 P2 Pd
• SMILES: [Pd](/C=C\[C@@H]1C[C@H]2CC[C@@H]1C=C2C)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.[Pd](/C=C\[C@H]1C[C@@H]2CC[C@H]1C=C2C)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.c1ccccc1
• 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: 9.7334 ± 0.0002 Å
• b: 15.2486 ± 0.0002 Å
• c: 16.0612 ± 0.0003 Å
• α: 87.8046 ± 0.001°
• β: 80.8502 ± 0.0011°
• γ: 72.6476 ± 0.001°
• Cell volume: 2246.27 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No