Information card for entry 7150465

Structure parameters

• Formula: C30 H19 N7 O10
• Calculated formula: C30 H19 N7 O10
• 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
• 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: 20.3034 ± 0.0011 Å
• b: 10.1636 ± 0.0005 Å
• c: 13.457 ± 0.0006 Å
• α: 90°
• β: 104.057 ± 0.002°
• γ: 90°
• Cell volume: 2693.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No