Information card for entry 7219855

Structure parameters

• Formula: C18 H20 N4 O4
• Calculated formula: C18 H20 N4 O4
• SMILES: c1cc(ccn1)/C=N/N=C/c1ccncc1.C(=O)(CCCCC(=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: 4.8452 ± 0.0004 Å
• b: 10.3656 ± 0.001 Å
• c: 17.3307 ± 0.0017 Å
• α: 90°
• β: 97.778 ± 0.004°
• γ: 90°
• Cell volume: 862.4 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No