Information card for entry 4335645

Structure parameters

• Formula: C21 H28 N2 O2 S
• Calculated formula: C21 H28 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(N(C(C)C)C(C)C)\Cc1ccccc1)c1ccc(C)cc1
• Title of publication: Porous Metal-Organic Framework Catalyzing the Three-Component Coupling of Sulfonyl Azide, Alkyne, and Amine
• Authors of publication: Tao Yang; Hao Cui; Changhe Zhang; Li Zhang; Cheng-Yong Su
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9053 - 9059
• a: 8.1892 ± 0.0004 Å
• b: 11.2458 ± 0.0006 Å
• c: 12.4482 ± 0.0006 Å
• α: 114.674 ± 0.005°
• β: 100.562 ± 0.004°
• γ: 97.597 ± 0.004°
• Cell volume: 995.74 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No