Information card for entry 7150464

Structure parameters

• Formula: C34 H31 N7 O12 S2
• Calculated formula: C34 H31 N7 O12 S2
• SMILES: c1c(cc(cc1NC(=O)c1c(c(c(C(=O)Nc2cc(cc(c2)N(=O)=O)N(=O)=O)[nH]1)c1ccccc1)c1ccccc1)N(=O)=O)N(=O)=O.CS(C)=O.CS(C)=O
• 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: 8.608 ± 0.005 Å
• b: 15.212 ± 0.005 Å
• c: 15.257 ± 0.005 Å
• α: 67.786 ± 0.005°
• β: 84.475 ± 0.005°
• γ: 73.886 ± 0.005°
• Cell volume: 1776.8 ± 1.3 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: 0.1424
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No