Information card for entry 7152141

Structure parameters

• Formula: C26 H24 N4 S6
• Calculated formula: C26 H24 N4 S6
• SMILES: S1C(=C(SC1=C1Sc2c(S1)cc1nc(c(nc1c2)c1[nH]ccc1)c1[nH]ccc1)SCCC)SCCC
• Title of publication: Fluoride-selective optical sensor based on the dipyrrolyl-tetrathiafulvalene chromophore.
• Authors of publication: Rivadehi, Shadi; Reid, Ellen F.; Hogan, Conor F.; Bhosale, Sheshanath V.; Langford, Steven J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 705 - 709
• a: 16.337 ± 0.002 Å
• b: 9.364 ± 0.002 Å
• c: 36.071 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5518.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.77051 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No