Information card for entry 4071308

Structure parameters

• Formula: C37 H43 N2 P S2
• Calculated formula: C37 H43 N2 P S2
• SMILES: S=P1(C2=C3CCCC3(C1=C(C)C)c1[nH]c(C(c3sc(C(c4[nH]c(C2(C)C)cc4)(C)C)cc3)(C)C)cc1)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: 10.386 ± 0.005 Å
• b: 10.593 ± 0.005 Å
• c: 16.052 ± 0.008 Å
• α: 81.068 ± 0.015°
• β: 79.756 ± 0.015°
• γ: 77.56 ± 0.014°
• Cell volume: 1684.5 ± 1.4 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: 0.0853
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No