Information card for entry 4001169

Structure parameters

• Common name: aobtc
• Formula: C32 H46 N6 O13
• Calculated formula: C32 H46 N6 O13
• SMILES: OC(=O)c1cc(cc(c1)N(=N(c1cc(cc(c1)C(=O)O)C(=O)O)=O)=O)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: 6.289 ± 0.003 Å
• b: 8.009 ± 0.003 Å
• c: 18.625 ± 0.007 Å
• α: 78.018 ± 0.008°
• β: 88.648 ± 0.009°
• γ: 89.537 ± 0.008°
• Cell volume: 917.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1649
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2617
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.459
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No