Information card for entry 7108013

Structure parameters

• Formula: C102 H77 O16 Zn4
• Calculated formula: C102 H78 O16 Zn4
• SMILES: C1(c2c3ccccc3cc3ccccc23)=[O][Zn]234([O]56[Zn]78(O1)([O]=C(c1c9ccccc9cc9ccccc19)O[Zn]158([O]=C(c5c8ccccc8cc8ccccc58)O2)[O]=C(c2c5ccccc5cc5ccccc25)O[Zn]61([O]=C(c1c2ccccc2cc2ccccc12)O3)[O]=C(c1c2ccccc2cc2ccccc12)O7)([O]14CCCC1)[O]1CCCC1)[O]1CCCC1
• Title of publication: Oxozinc carboxylates: a predesigned platform for modelling prototypical Zn-MOFs' reactivity toward water and donor solvents
• Authors of publication: Wojciech Bury; Iwona Justyniak; Daniel Prochowicz; Zbigniew Wrobel; Janusz Lewinski
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7362
• a: 14.302 ± 0.003 Å
• b: 14.733 ± 0.003 Å
• c: 23.048 ± 0.005 Å
• α: 103.534 ± 0.014°
• β: 98.096 ± 0.008°
• γ: 105.51 ± 0.016°
• Cell volume: 4441.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No