Information card for entry 1556202

Structure parameters

• Formula: C100 H150 Cl4 P4
• Calculated formula: C100 H150 Cl4 P4
• SMILES: [C]1(P(Cc2c(c3c(cccc3)CP3[C](c4c(cc(cc4C(C)(C)C)C(C)(C)C)C(C)(C)C)P(C(C)(C)C)[C]3c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)cccc2)[C](P1C(C)(C)C)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)Cl.ClCCl
• Title of publication: Through-space electrostatic interaction between the electron-donating 1,3-diphosphacyclobutane-2,4-diyl units.
• Authors of publication: Ito, Shigekazu; Kobayashi, Makoto; Mikami, Koichi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3404 - 3407
• a: 22.2024 ± 0.001 Å
• b: 16.1149 ± 0.0007 Å
• c: 27.8962 ± 0.0014 Å
• α: 90°
• β: 103.284 ± 0.0016°
• γ: 90°
• Cell volume: 9713.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1773
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No