Information card for entry 7209013

Structure parameters

• Common name: 3_vac
• Formula: C44 H44 Cd2 I4 N8
• Calculated formula: C44 H44 Cd2 I4 N8
• SMILES: c1cn2c(C)[n]1[Cd](I)(I)[n]1ccn(c1C)Cc1ccc(c3ccc(Cn4cc[n](c4C)[Cd](I)(I)[n]4ccn(c4C)Cc4ccc(c5ccc(C2)cc5)cc4)cc3)cc1
• 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: 18.081 ± 0.002 Å
• b: 16.3388 ± 0.0018 Å
• c: 9.322 ± 0.001 Å
• α: 90°
• β: 113.628 ± 0.002°
• γ: 90°
• Cell volume: 2523.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No