Information card for entry 7229647

Structure parameters

• Formula: C45 H48 Cl2 N2 O2
• Calculated formula: C45 H48 Cl2 N2 O2
• SMILES: [Cl-].c1([NH2+]Cc2c3ccccc3ccc2)c(cc(cc1CC)Cc1cc(c([NH2+]Cc2c3ccccc3ccc2)c(c1)CC)CC)CC.[Cl-].CO.CO
• Title of publication: Fluorescence-based detection of nitroaromatics using a luminescent second sphere adduct self-assembled by charge-assisted hydrogen bonds
• Authors of publication: Duan, Wen-Long; Wang, Hao-Cheng; Martí-Rujas, Javier; Guo, Fang
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 323
• a: 11.3233 ± 0.0012 Å
• b: 11.3295 ± 0.0011 Å
• c: 16.0792 ± 0.0016 Å
• α: 92.539 ± 0.003°
• β: 95.904 ± 0.003°
• γ: 96.359 ± 0.003°
• Cell volume: 2036 ± 0.4 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: 0.1693
• Residual factor for significantly intense reflections: 0.1368
• Weighted residual factors for significantly intense reflections: 0.4093
• Weighted residual factors for all reflections included in the refinement: 0.4515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.97
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No