Information card for entry 7227621

Structure parameters

• Formula: C31 H31 Cl N6 O4
• Calculated formula: C31 H31 Cl N6 O4
• SMILES: Clc1nccc(C(=N\NC(=O)Nc2ccccc2)\c2c(O)n(nc2c2ccccc2)c2ccccc2)c1.OCC.OC
• Title of publication: Synthesis, mechanism and efficient modulation of a fluorescence dye by photochromic pyrazolone with energy transfer in the crystalline state
• Authors of publication: Li, Yinhua; Guo, Jixi; Liu, Anjie; Jia, Dianzeng; Wu, Xueyan; Chen, Yi
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 9847
• a: 11.5 ± 0.006 Å
• b: 12.19 ± 0.007 Å
• c: 12.237 ± 0.006 Å
• α: 69.738 ± 0.008°
• β: 70.732 ± 0.008°
• γ: 70.189 ± 0.008°
• Cell volume: 1469.5 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1255
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No