Information card for entry 7110265

Structure parameters

• Formula: C38 H48 I N3 Se
• Calculated formula: C38 H48 I N3 Se
• SMILES: [I-].[Se]1CC[N+](=C2C(=C\C=C3\N(CC)c4c(cccc4)C3(C)C)\CCCC\2=C/C=C\2N(c3c(C2(C)C)cccc3)CC)CC1
• Title of publication: A near-infrared fluorescent probe for selective detection of HClO based on Se-sensitized aggregation of heptamethine cyanine dye
• Authors of publication: Guanghui Cheng; Jiangli Fan; Wen Sun; Jianfang Cao; Chong Hu; Xiaojun Peng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1018
• a: 12.533 ± 0.001 Å
• b: 14.7221 ± 0.0011 Å
• c: 19.3984 ± 0.0015 Å
• α: 90.039 ± 0.001°
• β: 100.391 ± 0.001°
• γ: 90.064 ± 0.001°
• Cell volume: 3520.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1183
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.4022
• Weighted residual factors for all reflections included in the refinement: 0.4287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No