Information card for entry 7207968

Structure parameters

• Formula: C10 H13 Cl N2 O5
• Calculated formula: C10 H10 Cl N2 O5
• SMILES: [Cl-].c12cccc[n+]2cc(C(=O)C(=O)O)[nH]1.CO.O
• Title of publication: Anion‒π interactions in new electron-deficient π systems: the relevance to solid phosphorescent colors
• Authors of publication: Yong, Guo-Ping; Zhang, Yi-Man; She, Wen-Long
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3923
• a: 8.1069 ± 0.0016 Å
• b: 9.2546 ± 0.0019 Å
• c: 9.999 ± 0.002 Å
• α: 64.91 ± 0.03°
• β: 74.11 ± 0.03°
• γ: 69.67 ± 0.03°
• Cell volume: 630 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No