Information card for entry 7150466

Structure parameters

• Formula: C62 H90 Cl N9 O10
• Calculated formula: C62 H90 Cl N9 O10
• SMILES: [Cl-].O=N(=O)c1cc(NC(=O)c2[n-]c(c(c2c2ccccc2)c2ccccc2)C(=O)Nc2cc(N(=O)=O)cc(N(=O)=O)c2)cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Nitrophenyl derivatives of pyrrole 2,5-diamides: structural behaviour, anion binding and colour change signalled deprotonationElectronic supplementary information (ESI) available: 1H NMR, 13C NMR and mass spectra for compounds 2 and 3, NMR anion titration profiles in DMSO-d6‒0.5% water. See http://www.rsc.org/suppdata/ob/b2/b210848h/
• Authors of publication: Camiolo, Salvatore; Gale, Philip A.; Hursthouse, Michael B.; Light, Mark E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 741
• a: 13.408 ± 0.005 Å
• b: 15.847 ± 0.005 Å
• c: 17.023 ± 0.005 Å
• α: 73.042 ± 0.005°
• β: 74.733 ± 0.005°
• γ: 68.046 ± 0.005°
• Cell volume: 3159.9 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.4834
• Residual factor for significantly intense reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No