Information card for entry 1518352

Structure parameters

• Chemical name: Cu(I)Cl trithiocyanurate
• Formula: C3 H3 Cl Cu N3 S3
• Calculated formula: C3 H3 Cl Cu N3 S3
• Title of publication: Topochemical conversion of a dense metal‒organic framework from a crystalline insulator to an amorphous semiconductor
• Authors of publication: Tominaka, S.; Hamoudi, H.; Suga, T.; Bennett, T. D.; Cairns, A. B.; Cheetham, A. K.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1465
• a: 11.70071 ± 0.00013 Å
• b: 11.70071 ± 0.00013 Å
• c: 11.70071 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1601.9 ± 0.03 ų
• Cell temperature: 120.05 ± 0.1 K
• Ambient diffraction temperature: 120.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No