Information card for entry 2300754

Structure parameters

• Common name: nickel terephthalate trihydrate
• Formula: C8 H10 Ni O7
• Calculated formula: C8 H10 Ni O7
• Title of publication: A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks.
• Authors of publication: Biehler, Erik; Pagola, Silvina; Stam, Daniel; Merkelbach, Johannes; Jandl, Christian; Abdel-Fattah, Tarek M
• Journal of publication: Journal of applied crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: Pt 2
• Pages of publication: 398 - 411
• a: 20.31 ± 0.05 Å
• b: 22.85 ± 0.05 Å
• c: 6.226 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2889 ± 12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.207
• Residual factor for significantly intense reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for significantly intense reflections: 0
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7456
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.02851 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No