Information card for entry 7209006

Structure parameters

• Common name: 1_CS2
• Formula: C44.87 H44 Cd2 Cl4 N8 S1.74
• Calculated formula: C44.87 H44 Cd2 Cl4 N8 S1.74
• Title of publication: Solvent diffusion and binding in a ‘nonporous’ molecular crystal
• Authors of publication: Jacobs, Tia; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1512
• a: 17.79 ± 0.002 Å
• b: 15.5454 ± 0.0017 Å
• c: 9.3054 ± 0.001 Å
• α: 90°
• β: 114.886 ± 0.002°
• γ: 90°
• Cell volume: 2334.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No