Information card for entry 7200852

Structure parameters

• Formula: C49 H36 N4 O8
• Calculated formula: C49 H36 N4 O8
• SMILES: C(c1ccc(cc1)C(=O)O)(c1ccc(cc1)C(=O)O)(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.c1nccc(c1)c1ccncc1.c1nccc(c1)c1ccncc1
• 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: 12.7276 ± 0.0018 Å
• b: 12.7276 ± 0.0018 Å
• c: 56.994 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9233 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No