Information card for entry 4030408

Structure parameters

• Formula: C28 H28 I P Pd
• Calculated formula: C28 H28 I P Pd
• SMILES: I[Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH]3=[CH]1[C@H]1[C@@H]2[C@@H]2CC[C@H]1[C@H]3C2.I[Pd]12([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: 10.0947 ± 0.0006 Å
• b: 10.738 ± 0.0005 Å
• c: 12.1614 ± 0.0005 Å
• α: 102.574 ± 0.004°
• β: 108.942 ± 0.005°
• γ: 98.328 ± 0.004°
• Cell volume: 1183.34 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No