Information card for entry 4512533

Structure parameters

• Formula: C44 H32 N20 O7 S3
• Calculated formula: C44 H32 N20 O7 S3
• SMILES: c1(ccc(cc1)c1nc(nc(n1)N)N)C(=C(c1ccc(cc1)c1nc(nc(n1)N)N)\c1ccc(cc1)c1nc(nc(n1)N)N)\c1ccc(cc1)c1nc(nc(n1)N)N.CS(C)=O.CS(C)=O.CS(C)=O.O
• Title of publication: Fluorescent Hydrogen-Bonded Organic Framework for Sensing of Aromatic Compounds
• Authors of publication: Sun, Zhiyong; Li, Yangxue; Chen, Li; Jing, Xiabin; Xie, Zhigang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 542
• a: 9.4293 ± 0.0019 Å
• b: 14.566 ± 0.003 Å
• c: 20.591 ± 0.004 Å
• α: 74.05 ± 0.03°
• β: 84.79 ± 0.03°
• γ: 87.1 ± 0.03°
• Cell volume: 2707 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1605
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No