Information card for entry 4329656

Structure parameters

• Formula: C48 H42 O13 S6 Zn4
• Calculated formula: C48 H42 O13 S6 Zn4
• SMILES: C1(c2ccc(cc2)SC)=[O][Zn]234[O]56[Zn]784(O1)[O]=C(c1ccc(cc1)SC)O[Zn]15([O]=C(c4ccc(cc4)SC)O2)OC(c2ccc(cc2)SC)=[O][Zn]681([O]=C(c1ccc(cc1)SC)O3)OC(c1ccc(cc1)SC)=[O]7
• Title of publication: Oxozinc Carboxylate Complexes: A New Synthetic Approach and the Carboxylate Ligand Effect on the Noncovalent-Interactions-Driven Self-Assembly
• Authors of publication: Wojciech Bury; Iwona Justyniak; Daniel Prochowicz; Anna Rola-Noworyta; Janusz Lewiński
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7410 - 7414
• a: 14.1301 ± 0.0008 Å
• b: 16.5959 ± 0.0005 Å
• c: 30.8969 ± 0.0016 Å
• α: 90°
• β: 101.998 ± 0.002°
• γ: 90°
• Cell volume: 7087.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No