Information card for entry 1552481

Structure parameters

• Formula: C63 H56 N2 O4
• Calculated formula: C63 H56 N2 O4
• SMILES: N(=O)(=O)c1ccc(c2cc3C(c4cc(c5ccc6c(C(CC)(CC)c7c6ccc(c7)c6cc7C(CC)(CC)c8cc(c9ccc(cc9)N(=O)=O)ccc8c7cc6)c5)ccc4c3cc2)(CC)CC)cc1
• Title of publication: Sensitive Fluorescence Detection of Phthalates by Suppressing the Intramolecular Motion of Nitrophenyl Groups in Porous Crystalline Ribbons.
• Authors of publication: Qiu, Changkun; Gong, Yanjun; Guo, Yongxian; Zhang, Chuang; Wang, Peilong; Zhao, Jincai; Che, Yanke
• Journal of publication: Analytical chemistry
• Year of publication: 2019
• a: 11.9894 ± 0.0002 Å
• b: 15.9893 ± 0.0004 Å
• c: 16.4781 ± 0.0003 Å
• α: 104.618 ± 0.002°
• β: 107.77 ± 0.002°
• γ: 111.205 ± 0.002°
• Cell volume: 2559.7 ± 0.13 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.085
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No