Information card for entry 7209007

Structure parameters

• Common name: 2_2MeOH
• Formula: C46 H52 Br4 Cd2 N8 O2
• Calculated formula: C46 H52 Br4 Cd2 N8 O2
• 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: 17.179 ± 0.002 Å
• b: 15.8014 ± 0.0019 Å
• c: 9.6965 ± 0.0011 Å
• α: 90°
• β: 114.179 ± 0.002°
• γ: 90°
• Cell volume: 2401.2 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No