Information card for entry 7228371

Structure parameters

• Formula: C40.5 H33.5 Cu2 N12 O0.5 S3
• Calculated formula: C40.5 H33.5 Cu2 N12 O0.5 S3
• Title of publication: A Structural Study of Dithizone Coordination Chemistry
• Authors of publication: Rice, Craig; Jewsbury, R. A.; Dunmore, Rachel Ellen; Bullock, Samantha; Faulkner, Robert Allan
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.4147 ± 0.0008 Å
• b: 12.5005 ± 0.0008 Å
• c: 15.0246 ± 0.001 Å
• α: 79.78 ± 0.002°
• β: 67.38 ± 0.002°
• γ: 88.288 ± 0.002°
• Cell volume: 2116.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No