Information card for entry 7710173

Structure parameters

• Formula: C13 H11 Cl N4 O9 Ru
• Calculated formula: C13 H11 Cl N4 O9 Ru
• SMILES: [Ru]12(Cl)(OC(=O)C(n3[n]1cc(c3)C(=O)O)n1[n]2cc(c1)C(=O)O)(C#[O])C#[O].OC
• 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: 33.2013 ± 0.0008 Å
• b: 11.7943 ± 0.0003 Å
• c: 10.7307 ± 0.0002 Å
• α: 90°
• β: 96.218 ± 0.002°
• γ: 90°
• Cell volume: 4177.27 ± 0.17 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No