Information card for entry 7200851

Structure parameters

• Formula: C41 H28 N2 O8
• Calculated formula: C41 H28 N2 O8
• SMILES: n1c2ccccc2nc2c1cccc2.O=C(c1ccc(C(c2ccc(cc2)C(=O)O)(c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1)O
• Title of publication: Organic hydrogen-bonded interpenetrating diamondoid frameworks from modular self-assembly of methanetetrabenzoic acid with linkers
• Authors of publication: Men, Yong-Biao; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 978
• a: 25.574 ± 0.005 Å
• b: 8.6352 ± 0.0017 Å
• c: 17.905 ± 0.004 Å
• α: 90°
• β: 122.61 ± 0.03°
• γ: 90°
• Cell volume: 3330.8 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No