Information card for entry 7710171

Structure parameters

• Formula: C13 H7 Mn N4 O9
• Calculated formula: C13 H7 Mn N4 O9
• SMILES: [Mn]12(OC(=O)C(n3[n]2cc(c3)C(=O)O)n2[n]1cc(c2)C(=O)O)(C#[O])(C#[O])C#[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: 14.9306 ± 0.0005 Å
• b: 5.6066 ± 0.0002 Å
• c: 20.663 ± 0.0008 Å
• α: 90°
• β: 107.404 ± 0.004°
• γ: 90°
• Cell volume: 1650.51 ± 0.11 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No