Information card for entry 7130652

Structure parameters

• Formula: C28 H31 N2 O4 V
• Calculated formula: C28 H31 N2 O4 V
• SMILES: [V]123(Oc4c(cc(cc4C[N]1(Cc1cc(cc(c1O2)C)C)[C@H](CO3)c1ccccc1)C)C)=O.N#CC
• 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: 6.9728 ± 0.0005 Å
• b: 16.9243 ± 0.0013 Å
• c: 21.2573 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No