Information card for entry 7157075

Structure parameters

• Formula: C49 H34 Br6 O9 S
• Calculated formula: C49 H34 Br6 O9 S
• Title of publication: An easily accessible isospiropyran switch.
• Authors of publication: Neal, Taylor A.; Neal, Jennifer F.; Eippert, Allyson B.; Moore, Curtis; Allen, Heather C.; Badjić, Jovica D
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 9124 - 9128
• a: 11.4092 ± 0.0009 Å
• b: 14.1314 ± 0.001 Å
• c: 15.9669 ± 0.0012 Å
• α: 109.501 ± 0.002°
• β: 99.298 ± 0.003°
• γ: 101.718 ± 0.002°
• Cell volume: 2301.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0572
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No