Information card for entry 7710174

Structure parameters

• Formula: C12 H9 Cl N4 O9 Ru
• Calculated formula: C12 H9 Cl N4 O9 Ru
• SMILES: [Ru]12(Cl)(OC(=O)C(n3[n]2cc(C(=O)O)c3)n2[n]1cc(c2)C(=O)O)(C#[O])C#[O].O
• 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: 12.501 ± 0.0002 Å
• b: 14.0811 ± 0.0002 Å
• c: 9.1841 ± 0.0001 Å
• α: 90°
• β: 93.036 ± 0.001°
• γ: 90°
• Cell volume: 1614.39 ± 0.04 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 6
• 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: 0.03
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No