Information card for entry 4107285

Structure parameters

• Formula: C58 H54 N2 O10 S2
• Calculated formula: C58 H54 N2 O10 S2
• SMILES: s1c2ccc1c1sc(cc1)C(=c1[n]c(cc1)C(c1cc(ccc1)C(=C(C(=O)OCC)C(=O)OCC)c1[n]c(cc1)=C2c1ccc(cc1)C)=C(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C.O=C(OCC)C
• Title of publication: Dithiabenzisapphyrin: A Core-Modified Sapphyrin Bearing Exocyclic Double Bonds at themeso-Positions
• Authors of publication: Seung-Doo Jeong; Jonathan L. Sessler; Vincent Lynch; Chang-Hee Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 390 - 391
• a: 12.3625 ± 0.0004 Å
• b: 12.3557 ± 0.0004 Å
• c: 19.3979 ± 0.0009 Å
• α: 96.957 ± 0.002°
• β: 93.558 ± 0.002°
• γ: 119.028 ± 0.002°
• Cell volume: 2546.66 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1517
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No