Information card for entry 7130653

Structure parameters

• Formula: C22 H28 N O4 V
• Calculated formula: C22 H28 N O4 V
• SMILES: [V]123(Oc4c(C)cc(C)cc4C[N]3([C@@H](CO2)CC)Cc2cc(cc(c2O1)C)C)=O
• 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: 20.07 ± 0.002 Å
• b: 8.2 ± 0.0008 Å
• c: 15.4395 ± 0.0016 Å
• α: 90°
• β: 123.721 ± 0.006°
• γ: 90°
• Cell volume: 2113.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No