Information card for entry 7246636

Structure parameters

• Formula: C34 H26 N2 O14 Zn2
• Calculated formula: C34 H26 N2 O14 Zn2
• SMILES: [Zn]123([O]=C(O[Zn]([O]=C(O1)c1occc1)(OC(=[O]2)c1occc1)([O]=C(O3)c1occc1)[n]1ccc(cc1)C(=O)C)c1occc1)[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: 11.7905 ± 0.0004 Å
• b: 11.7905 ± 0.0004 Å
• c: 23.9682 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3331.96 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No