Information card for entry 7114095

Structure parameters

• Formula: C34 H36 Cs N3 O18
• Calculated formula: C34 H36 Cs N3 O18
• SMILES: [Cs]123456([O](c7cc(/C=C/C(=O)O)ccc7[O]2CC[O]3CC[O]6CC[O]4CC[O]1c1ccc(/C=C/C(=O)O)cc1OC)C)[O]=N(=O)c1cc(cc(N(=O)=O)c1O5)N(=O)=O
• Title of publication: A novel molecular assembly mode of ferulic acid derivatives
• Authors of publication: Miyake, Yasuhito; Hosoda, Asao; Takagaki, Masafumi; Nomura, Eisaku; Taniguchi, Hisaji
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 132
• a: 13.007 ± 0.002 Å
• b: 13.927 ± 0.002 Å
• c: 12.012 ± 0.002 Å
• α: 98.457 ± 0.005°
• β: 103.291 ± 0.004°
• γ: 69.952 ± 0.004°
• Cell volume: 1983.8 ± 0.5 ų
• Cell temperature: 243.2 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 significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No