Information card for entry 7209003

Structure parameters

• Formula: C32 H40 O11 S2
• Calculated formula: C32 H40 O11 S2
• SMILES: C(=O)(c1ccc(cc1)c1ccc(c2c1OCCOCCOCCOCCO2)c1ccc(C(=O)O)cc1)O.CS(C)=O.CS(C)=O
• Title of publication: Distinct interpenetrated metal‒organic frameworks constructed from crown ether-based strut analogue
• Authors of publication: Liu, Lei; Wang, Xiaojun; Zhang, Quan; Li, Qiaowei; Zhao, Yanli
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 841
• a: 9.5432 ± 0.0016 Å
• b: 10.525 ± 0.0019 Å
• c: 17.119 ± 0.003 Å
• α: 105.358 ± 0.008°
• β: 93.281 ± 0.009°
• γ: 96.235 ± 0.009°
• Cell volume: 1641.6 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.125
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No