Information card for entry 7111980

Structure parameters

• Formula: C45 H43 Cl6 O2 P
• Calculated formula: C45 H43 Cl6 O2 P
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.[P@]1(=O)(C(=Cc2c1cc1c(OCc3c1c1c(cc3)CCc3c1c1c(cc3)cccc1)c2)c1ccccc1)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: A [2+2+2] cyclization strategy for the synthesis of phosphorus embedding [6]helicene-like structures
• Authors of publication: Paul Aillard; Pascal Retailleau; Arnaud Voituriez; Angela Marinetti
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2199
• a: 10.4867 ± 0.0003 Å
• b: 21.768 ± 0.0009 Å
• c: 10.583 ± 0.0007 Å
• α: 90°
• β: 116.312 ± 0.008°
• γ: 90°
• Cell volume: 2165.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No