Information card for entry 1543414

Structure parameters

• Formula: C45 H32 Cu1.88 I1.88 N4 S3.01
• Calculated formula: C45 H32 Cu1.88 I1.88 N4 S3.012
• Title of publication: Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks
• Authors of publication: Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• a: 26.8758 ± 0.0004 Å
• b: 26.8758 ± 0.0004 Å
• c: 7.1689 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5178.16 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No