Information card for entry 7201716

Structure parameters

• Formula: C46 H32 Br2 Cl2 N2 S
• Calculated formula: C46 H32 Br2 Cl2 N2 S
• 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: 10.001 ± 0.006 Å
• b: 10.437 ± 0.005 Å
• c: 20.029 ± 0.008 Å
• α: 78.18 ± 0.03°
• β: 77.99 ± 0.03°
• γ: 83.9 ± 0.02°
• Cell volume: 1997.1 ± 1.8 ų
• Cell temperature: 294 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No