Information card for entry 7710170

Structure parameters

• Formula: C14 H16 N4 O7
• Calculated formula: C14 H16 N4 O7
• Title of publication: Bis(4-carboxylpyrazol-1-yl)acetic acid: a scorpionate ligand for complexes with improved water solubility.
• Authors of publication: Tzegai, Wintana; Reil, Michaela; Burzlaff, Nicolai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 17
• Pages of publication: 6839 - 6845
• a: 15.8518 ± 0.0003 Å
• b: 15.4697 ± 0.0004 Å
• c: 13.9712 ± 0.0002 Å
• α: 90°
• β: 100.252 ± 0.002°
• γ: 90°
• Cell volume: 3371.36 ± 0.12 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No