Information card for entry 4028534

Structure parameters

• Formula: C90.5 H56.5 Cl3.5 F10 N4 O9.5 S2
• Calculated formula: C90.5 H56.5 Cl3.5 F10 N4 O9.5 S2
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].c1cccc(c1)C1(c2ccccc2)c2ccc(C(c3ccccc3)(c3ccc([nH]3)C(=c3ccc(C(c4ccc(C(c5ccc(C(c6c(c(c(c(c6F)F)F)F)F)=c6ccc1[nH+]6)[nH]5)(c1ccccc1)c1ccccc1)s4)(c1ccccc1)c1ccccc1)[nH+]3)c1c(F)c(c(c(c1F)F)F)F)c1ccccc1)s2.ClC(Cl)Cl.O.O
• Title of publication: Calix[2]thia[4]phyrin: An Expanded Calixphyrin with Aggregation-Induced Enhanced Emission and Anion Receptor Properties
• Authors of publication: Ganesan Karthik; Pallavee Vitti Krushna; A. Srinivasan; Tavarekere K. Chandrashekar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8496 - 8501
• a: 17.6848 ± 0.0016 Å
• b: 21.47 ± 0.002 Å
• c: 20.6857 ± 0.0018 Å
• α: 90°
• β: 99.421 ± 0.005°
• γ: 90°
• Cell volume: 7748.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No