Information card for entry 7212930

Structure parameters

• Formula: C16 H8 Br2.54 Cl0.46 Cu2 N4 S8
• Calculated formula: C16 H8 Br2.545 Cl0.46 Cu2 N4 S8
• Title of publication: Metallic coordination supramolecule, [Cu(i)Cl0.2Br1.3(pyra-TTF)0.5+]
• Authors of publication: Ichikawa, Shun; Takahashi, Kazuyuki; Matsuda, Masaki; Tajima, Hiroyuki; Mori, Hatsumi
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 45
• Pages of publication: 10130
• a: 11.508 ± 0.007 Å
• b: 13.522 ± 0.007 Å
• c: 8.643 ± 0.005 Å
• α: 106.62 ± 0.02°
• β: 93.65 ± 0.02°
• γ: 66.583 ± 0.013°
• Cell volume: 1180.7 ± 1.2 ų
• Cell temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.716
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No