Information card for entry 4518782

Structure parameters

• Formula: C10 H6 N2 O0
• Calculated formula: C10 H6 N2
• SMILES: N#CC(=Cc1ccccc1)C#N
• Title of publication: Chemically Robust and Bifunctional Co(II)-Framework for Trace Detection of Assorted Organo-toxins and Highly Cooperative Deacetalization-Knoevenagel Condensation with Pore-Fitting-Induced Size-Selectivity.
• Authors of publication: Seal, Nilanjan; Palakkal, Athulya S.; Singh, Manpreet; Goswami, Ranadip; Pillai, Renjith S.; Neogi, Subhadip
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 28378 - 28389
• a: 9.3728 ± 0.0014 Å
• b: 3.9812 ± 0.0007 Å
• c: 22.161 ± 0.004 Å
• α: 90°
• β: 93.573 ± 0.005°
• γ: 90°
• Cell volume: 825.3 ± 0.2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No