Information card for entry 4001171

Structure parameters

• Common name: sbtc
• Formula: C34 H48 N4 O12
• Calculated formula: C34 H48 N4 O12
• SMILES: OC(=O)c1cc(/C=C/c2cc(cc(c2)C(=O)O)C(=O)O)cc(c1)C(=O)O.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C
• Title of publication: Metal−Organic Frameworks Based on Double-Bond-Coupled Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes
• Authors of publication: Wang, Xi-Sen; Ma, Shengqian; Rauch, Karsten; Simmons, Jason M.; Yuan, Daqiang; Wang, Xiaoping; Yildirim, Taner; Cole, William C.; López, Joseph J.; Meijere, Armin de; Zhou, Hong-Cai
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 3145
• a: 7.32 ± 0.007 Å
• b: 10.709 ± 0.01 Å
• c: 12.668 ± 0.01 Å
• α: 65.56 ± 0.018°
• β: 89.18 ± 0.02°
• γ: 88.097 ± 0.019°
• Cell volume: 903.6 ± 1.4 ų
• Cell temperature: 476 ± 2 K
• Ambient diffraction temperature: 476 ± 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: 0.1289
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.3004
• Weighted residual factors for all reflections included in the refinement: 0.3105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No