Information card for entry 7150462

Structure parameters

• Formula: C30 H21 N5 O6
• Calculated formula: C30 H21 N5 O6
• 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: 32.285 ± 0.002 Å
• b: 11.8982 ± 0.0006 Å
• c: 19.8475 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7624.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.3726
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No