Information card for entry 7710172

Structure parameters

• Formula: C13 H8 N4 O9.5 Re
• Calculated formula: C13 H8 N4 O9.5 Re
• 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: 14.3811 ± 0.0005 Å
• b: 15.101 ± 0.0005 Å
• c: 17.2257 ± 0.0006 Å
• α: 107.251 ± 0.003°
• β: 94.748 ± 0.003°
• γ: 110.515 ± 0.003°
• Cell volume: 3272.3 ± 0.2 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No