Information card for entry 7203202

Structure parameters

• Formula: C22 H24 N2 O4 S2
• Calculated formula: C22 H24 N2 O4 S2
• SMILES: S(Sc1ccncc1)c1ccncc1.O=C(O)C12CC3CC(CC(C1)C3)(C2)C(=O)O
• Title of publication: Polymeric hydrogen-bonded supramolecules by self-assembling of adamantane derivatives with bipyridines
• Authors of publication: Zeng, Qingdao; Wu, Dongxia; Ma, Hongwei; Shu, Chuying; Li, Yan; Wang, Chen
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 189
• a: 11.764 ± 0.002 Å
• b: 15.841 ± 0.003 Å
• c: 12.322 ± 0.003 Å
• α: 90°
• β: 113.9 ± 0.03°
• γ: 90°
• Cell volume: 2099.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No