Information card for entry 7209009

Structure parameters

• Common name: 2_vac
• Formula: C44 H44 Br4 Cd2 N8
• Calculated formula: C44 H44 Br4 Cd2 N8
• SMILES: c1cn2c([n]1[Cd](Br)([n]1ccn(c1C)Cc1ccc(c3ccc(Cn4cc[n](c4C)[Cd]([n]4ccn(c4C)Cc4ccc(c5ccc(C2)cc5)cc4)(Br)Br)cc3)cc1)Br)C
• 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: 18.001 ± 0.003 Å
• b: 15.844 ± 0.003 Å
• c: 9.353 ± 0.0015 Å
• α: 90°
• β: 114.239 ± 0.003°
• γ: 90°
• Cell volume: 2432.4 ± 0.7 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: 0.0928
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No