Information card for entry 7201720

Structure parameters

• Formula: C34 H24 N2 S
• Calculated formula: C34 H24 N2 S
• SMILES: S1[C@@H]2c3nc4c(c(c3C[C@H]1c1nc3c(c(c1C2)c1ccccc1)cccc3)c1ccccc1)cccc4.S1[C@H]2c3nc4c(c(c3C[C@@H]1c1nc3c(c(c1C2)c1ccccc1)cccc3)c1ccccc1)cccc4
• Title of publication: The Janus-like behaviour of sulfur in substituted diquinoline inclusion crystal structures
• Authors of publication: Alshahateet, Solhe F.; Bishop, Roger; Craig, Donald C.; Kooli, Fethi; Scudder, Marcia L.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 297
• a: 9.7356 ± 0.0015 Å
• b: 26.301 ± 0.004 Å
• c: 10.4093 ± 0.0018 Å
• α: 90°
• β: 109.84 ± 0.004°
• γ: 90°
• Cell volume: 2507.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No