Information card for entry 4029978

Structure parameters

• Formula: C44 H36 N2 O2 S2
• Calculated formula: C44 H36 N2 O2 S2
• SMILES: c12ccc(C(c3ccc(cc3)OC)=c3ccc(C(c4ccc(C)cc4)=c4ccc(=C(c5ccc(cc5)OC)c5ccc(C(=C1C)C)s5)[nH]4)n3)s2
• 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: 11.094 ± 0.004 Å
• b: 12.716 ± 0.004 Å
• c: 13.616 ± 0.005 Å
• α: 72.135 ± 0.005°
• β: 74.147 ± 0.006°
• γ: 82.734 ± 0.006°
• Cell volume: 1756.8 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1486
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No