Information card for entry 7246634

Structure parameters

• Formula: C24 H22 Cd N2 O9
• Calculated formula: C24 H22 Cd N2 O9
• SMILES: [Cd]12([O]=C(O1)c1occc1)(OC(=[O]2)c1occc1)([OH2])([n]1ccc(cc1)C(=O)C)[n]1ccc(cc1)C(=O)C
• Title of publication: Pyridine-driven assembly of Zn(ii) and Cd(ii) complexes with 2-furoic acid. The role of water in a structural transformation
• Authors of publication: Ejarque, Daniel; Sánchez-Férez, Francisco; Félez-Guerrero, Núria; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 2739 - 2754
• a: 9.2175 ± 0.0003 Å
• b: 11.0467 ± 0.0005 Å
• c: 13.4532 ± 0.0006 Å
• α: 104.477 ± 0.002°
• β: 101.662 ± 0.002°
• γ: 109.627 ± 0.001°
• Cell volume: 1186.22 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0693
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No