Information card for entry 7211305

Structure parameters

• Formula: C35 H51 Ca N5 O19 S3
• Calculated formula: C35 H51 Ca N5 O19 S3
• Title of publication: Solvatochromism of pyranine-derived photoacids.
• Authors of publication: Spies, Christian; Finkler, Björn; Acar, Nursel; Jung, Gregor
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 19893 - 19905
• a: 9.9974 ± 0.0006 Å
• b: 13.0768 ± 0.0009 Å
• c: 18.1443 ± 0.0012 Å
• α: 98.349 ± 0.003°
• β: 94.887 ± 0.003°
• γ: 111.453 ± 0.003°
• Cell volume: 2159.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No