Information card for entry 7118351

Structure parameters

• Formula: C46 H58 Br2 N4 O16
• Calculated formula: C46 H42 Br2 N4 O16
• SMILES: COC(=O)c1cc(cc(c1)C(=O)OC)C[n+]1ccc(cc1)C1C(C(c2cc[n+](Cc3cc(C(=O)OC)cc(c3)C(=O)OC)cc2)C1c1ccncc1)c1ccncc1.[Br-].O.O.O.O.[Br-].O.O.O.O
• Title of publication: A dual-stimuli responsive small molecule organic material with tunable multi-state response showing turn-on luminescence and photocoloration.
• Authors of publication: Zhang, Ya-Jun; Chen, Cheng; Tan, Bin; Cai, Li-Xuan; Yang, Xiao-Dong; Zhang, Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 13
• Pages of publication: 2835 - 2838
• a: 27.25 ± 0.05 Å
• b: 13.662 ± 0.016 Å
• c: 17.3 ± 0.02 Å
• α: 90°
• β: 110.04 ± 0.018°
• γ: 90°
• Cell volume: 6051 ± 15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.2125
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.3012
• Weighted residual factors for all reflections included in the refinement: 0.3734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No