Information card for entry 7130654

Structure parameters

• Formula: C56 H70 N4 O7
• Calculated formula: C56 H70 N4 O7
• Title of publication: Enantiopure chiroptical probes for circular dichroism and absorbance based detection of nerve gas simulants.
• Authors of publication: Debnath, Snehasish; Chatterjee, Pabitra B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 64
• Pages of publication: 9006 - 9009
• a: 12.4889 ± 0.0007 Å
• b: 7.0833 ± 0.0004 Å
• c: 28.1105 ± 0.0016 Å
• α: 90°
• β: 93.256 ± 0.002°
• γ: 90°
• Cell volume: 2482.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No