Information card for entry 7201719

Structure parameters

• Formula: C34 H22 Br2 N2 S
• Calculated formula: C34 H22 Br2 N2 S
• SMILES: [C@@H]12c3c([C@@H](Br)[C@@H](S1)c1c([C@H]2Br)c(c2c(cccc2)n1)c1ccccc1)c(c1c(cccc1)n3)c1ccccc1.[C@H]12c3c([C@H](Br)[C@H](S1)c1c([C@@H]2Br)c(c2c(cccc2)n1)c1ccccc1)c(c1c(cccc1)n3)c1ccccc1
• 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: 21.421 ± 0.008 Å
• b: 8.159 ± 0.001 Å
• c: 17.182 ± 0.006 Å
• α: 90°
• β: 116.29 ± 0.02°
• γ: 90°
• Cell volume: 2692.4 ± 1.5 ų
• Cell temperature: 294 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No