Information card for entry 7219856

Structure parameters

• Formula: C17 H18 N4 O4
• Calculated formula: C17 H18 N4 O4
• SMILES: c1cc(ccn1)/C=N/N=C/c1ccncc1.C(=O)(CCCC(=O)O)O
• 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: 40.33 ± 0.09 Å
• b: 4.629 ± 0.013 Å
• c: 20.38 ± 0.05 Å
• α: 90°
• β: 117.5 ± 0.03°
• γ: 90°
• Cell volume: 3375 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1474
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No