Information card for entry 7130656

Structure parameters

• Formula: C63 H89 N3 O10
• Calculated formula: C63 H88.988 N3 O9.994
• 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: 10.9618 ± 0.0008 Å
• b: 21.0542 ± 0.0014 Å
• c: 14.0676 ± 0.0009 Å
• α: 90°
• β: 111.39 ± 0.002°
• γ: 90°
• Cell volume: 3023.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No