Information card for entry 7720854

Structure parameters

• Formula: C7 H12 Br Cd N3 S2
• Calculated formula: C7 H12 Br Cd N3 S2
• Title of publication: Structural design principles for hybrid cadmium thiocyanate-halides containing bulky organic cations.
• Authors of publication: Milder, Alexander; Woodward, Patrick M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• a: 5.9164 ± 0.0006 Å
• b: 9.8218 ± 0.0012 Å
• c: 11.8747 ± 0.0015 Å
• α: 99.211 ± 0.004°
• β: 103.298 ± 0.004°
• γ: 98.195 ± 0.004°
• Cell volume: 651.22 ± 0.13 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0971
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No