Information card for entry 1503966

Structure parameters

• Formula: C62 H50 N4 O10
• Calculated formula: C62 H50 N4 O10
• SMILES: c1c(ccc(c1)C#Cc1ccc(c2c1CN1C(=O)N3C4(C1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1C#Cc1ccc(cc1)OC)C#Cc1ccc(cc1)OC)C(=O)OCC)C#Cc1ccc(cc1)OC)OC
• Title of publication: Sensor for nitrophenol based on a fluorescent molecular clip.
• Authors of publication: She, Nengfang; Gao, Meng; Cao, Liping; Wu, Anxin; Isaacs, Lyle
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2603 - 2606
• a: 13.711 ± 0.0007 Å
• b: 13.7756 ± 0.0007 Å
• c: 14.9349 ± 0.0007 Å
• α: 97.877 ± 0.001°
• β: 95.04 ± 0.001°
• γ: 92.744 ± 0.001°
• Cell volume: 2778.3 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.3477
• Weighted residual factors for all reflections included in the refinement: 0.3775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No