Information card for entry 4071307

Structure parameters

• Formula: C37 H43 N2 O P S
• Calculated formula: C37 H43 N2 O P S
• SMILES: S=P1(C(=C(C)C)C23CCCC2=C1C(c1[nH]c(C(c2oc(C(c4[nH]c3cc4)(C)C)cc2)(C)C)cc1)(C)C)c1ccccc1
• Title of publication: Synthesis, Structures, and Coordinating Properties of Phosphole-Containing Hybrid Calixpyrroles
• Authors of publication: Nakabuchi, Takashi; Matano, Yoshihiro; Imahori, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3142
• a: 13.962 ± 0.004 Å
• b: 15.735 ± 0.004 Å
• c: 15.131 ± 0.005 Å
• α: 90°
• β: 109.378 ± 0.001°
• γ: 90°
• Cell volume: 3135.8 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No