Information card for entry 7063962

Structure parameters

• Formula: C8 H7 N O5 Zn
• Calculated formula: C8 H7 N O5 Zn
• Title of publication: DFT-assisted investigation of a 2D Zn(ii)-based coordination polymer, and its composite for supercapacitor and sensor uses
• Authors of publication: Basree,; Ali, Arif; Sepay, Nayim; Nayak, Ganesh Chandra; Siddiqui, Kafeel Ahmad; Ahmad, Musheer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 15105 - 15118
• a: 9.0461 ± 0.0002 Å
• b: 8.2689 ± 0.0002 Å
• c: 11.643 ± 0.0003 Å
• α: 90°
• β: 100.671 ± 0.003°
• γ: 90°
• Cell volume: 855.85 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No