Information card for entry 7035665

Structure parameters

• Formula: C7 H Cl K N O4
• Calculated formula: C7 H Cl K N O4
• SMILES: [K+].ClC1=C(O)C(=O)C(=C([O-])C1=O)C#N
• Title of publication: Switching-on luminescence in anilate-based molecular materials.
• Authors of publication: Atzori, Matteo; Artizzu, Flavia; Marchiò, Luciano; Loche, Danilo; Caneschi, Andrea; Serpe, Angela; Deplano, Paola; Avarvari, Narcis; Mercuri, Maria Laura
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15786 - 15802
• a: 7.0389 ± 0.0013 Å
• b: 17.051 ± 0.003 Å
• c: 7.1055 ± 0.0011 Å
• α: 90°
• β: 102.389 ± 0.015°
• γ: 90°
• Cell volume: 832.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No