Information card for entry 7114773

Structure parameters

• Common name: cuipss
• Formula: C12 H11 Cu I N3 S2
• Calculated formula: C12 H11 Cu I N3 S2
• Title of publication: Topological isomerism in coordination polymers
• Authors of publication: Blake, Alexander J.; Brooks, Neil R.; Champness, Neil R.; Crew, Marcello; Gregory, Duncan H.; Hubberstey, Peter; Schröder, Martin; Deveson, Anne; Fenske, Dieter; Hanton, Lyall R.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1432
• a: 8.745 ± 0.002 Å
• b: 8.955 ± 0.004 Å
• c: 10.636 ± 0.003 Å
• α: 94.48 ± 0.04°
• β: 96.63 ± 0.03°
• γ: 106.11 ± 0.04°
• Cell volume: 789.5 ± 0.5 ų
• Cell temperature: 220 ± 0.2 K
• Ambient diffraction temperature: 220 ± 0.2 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 all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No