Information card for entry 7209008

Structure parameters

• Formula: C44.87 H44 Br4 Cd2 N8 S1.74
• Calculated formula: C44.87 H44 Br4 Cd2 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: 17.478 ± 0.002 Å
• b: 15.809 ± 0.002 Å
• c: 9.3913 ± 0.0013 Å
• α: 90°
• β: 114.457 ± 0.002°
• γ: 90°
• Cell volume: 2362.1 ± 0.5 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: 0.0624
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No