Information card for entry 7112343

Structure parameters

• Formula: C63 H83 Cl4 N5 O4
• Calculated formula: C63 H83 Cl4 N5 O4
• SMILES: [Cl-].O=C(Nc1c(C#Cc2cc(ccc2)C#Cc2c(NC(=O)Nc3ccc(OC)cc3)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)Nc1ccc(OC)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl
• Title of publication: Aryl C-H···Cl(-) hydrogen bonding in a fluorescent anion sensor.
• Authors of publication: Tresca, Blakely W.; Zakharov, Lev N.; Carroll, Calden N.; Johnson, Darren W.; Haley, Michael M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 65
• Pages of publication: 7240 - 7242
• a: 24.2423 ± 0.0016 Å
• b: 25.3429 ± 0.0017 Å
• c: 9.7891 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6014.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No