Information card for entry 4029979

Structure parameters

• Formula: C43 H33 I N2 O2 S2
• Calculated formula: C43 H33 I N2 O2 S2
• SMILES: s1c2C(=c3ccc(C(c4ccc(cc4)I)=c4ccc(=C(c5sc(C(=C(c1cc2)C)C)cc5)c1ccc(cc1)OC)[nH]4)n3)c1ccc(cc1)OC
• Title of publication: Stable nonaromatic [20]dithiaporphyrin (2.1.1.1) macrocycles: synthesis, structure, spectral, electrochemical, and metal ion sensing studies.
• Authors of publication: Ganapathi, Emandi; Lee, Way-Zen; Ravikanth, Mangalampalli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9603 - 9612
• a: 9.779 ± 0.005 Å
• b: 15.51 ± 0.009 Å
• c: 15.774 ± 0.008 Å
• α: 115.884 ± 0.01°
• β: 104.725 ± 0.009°
• γ: 90.077 ± 0.01°
• Cell volume: 2064.4 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2586
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No