Information card for entry 2023471

Structure parameters

• Chemical name: Di-μ~3~-chlorido-1:2:3κ^3^<i>Cl</i>;2:3:4κ^3^<i>Cl</i>-di-μ~2~-chlorido-1:2κ^2^<i>Cl</i>;3:4κ^2^<i>Cl</i>-tetrakis[(4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one-κ^2^<i>O</i>,<i>N</i>^4^)chloridocadmium(II)] 1.7-hydrate
• Formula: C44 H55.4 Cd4 Cl8 N12 O5.7
• Calculated formula: C44 H55.4 Cd4 Cl8 N12 O5.7
• Title of publication: Di-μ₃-chlorido-1:2:3κ³ <i>Cl</i>;2:3:4κ³ <i>Cl</i>-di-μ₂-chlorido-1:2κ² <i>Cl</i>;3:4κ² <i>Cl</i>-tetra-kis-[(4-amino-1,5-dimethyl-2-phenyl-2,3-di-hydro-1<i>H</i>-pyrazol-3-one-κ² <i>N</i> ⁴,<i>O</i>)chlorido-cadmium(II)] 1.7-hydrate: a new six-coordinate geometry index, τ₆.
• Authors of publication: Stoeckli-Evans, Helen; Shankar, M. G.; Kumaravel, R.; Subashini, A.; Sabari Girisun, T.; Ramamurthi, K.; Kučeráková, Monika; Dušek, Michal; Crochet, Aurélien
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 393 - 400
• a: 11.0702 ± 0.0002 Å
• b: 13.5058 ± 0.0002 Å
• c: 19.07 ± 0.0003 Å
• α: 90°
• β: 102.006 ± 0.002°
• γ: 90°
• Cell volume: 2788.82 ± 0.08 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 6
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No