Information card for entry 7159557

Structure parameters

• Formula: C84 H20 S4
• Calculated formula: C84 H20 S4
• SMILES: s1c2cc(c1C)/C=C\c1cc(sc1C)c1sc(c(/C=C\c3c(sc2c3)C)c1)C.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61
• Title of publication: Tetra S-confused porphyrinoids.
• Authors of publication: Mishra, Vishnu; Udaya, Hosahalli S.; Anand, Venkataramanarao G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 38
• Pages of publication: 7691 - 7695
• a: 15.595 ± 0.006 Å
• b: 17.734 ± 0.007 Å
• c: 17.811 ± 0.007 Å
• α: 90°
• β: 108.212 ± 0.009°
• γ: 90°
• Cell volume: 4679 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.2907
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No