Information card for entry 7219850

Structure parameters

• Formula: C52 H67 Cd3 N16 O24
• Calculated formula: C52 H47 Cd3 N16 O16
• Title of publication: Effect of π‒π stacking interactions on the emission properties of cadmium metal‒organic frameworks based on 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene
• Authors of publication: Calahorro, Antonio J.; San Sebastián, Eider; Salinas-Castillo, Alfonso; Seco, Jose M.; Mendicute-Fierro, Claudio; Fernández, Belén; Rodríguez-Diéguez, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 3659
• a: 46.64 ± 0.07 Å
• b: 12.447 ± 0.018 Å
• c: 31.37 ± 0.04 Å
• α: 90°
• β: 131.263 ± 0.012°
• γ: 90°
• Cell volume: 13689 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No