Information card for entry 2230874

Structure parameters

• Chemical name: Tetramethyl 5,5'-[4,5-dicyano-1,2-phenylenebis(oxy)]diisophthalate chloroform monosolvate
• Formula: C29 H21 Cl3 N2 O10
• Calculated formula: C29 H21 Cl3 N2 O10
• SMILES: ClC(Cl)Cl.O(c1c(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(c(c1)C#N)C#N)c1cc(C(=O)OC)cc(C(=O)OC)c1
• Title of publication: Tetramethyl 5,5'-[4,5-dicyano-1,2-phenylenebis(oxy)]diisophthalate chloroform monosolvate
• Authors of publication: Yang, Fei; Meng, Fanjun; Zhang, Xiaomei; Bai, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1836
• a: 9.9223 ± 0.0013 Å
• b: 11.4374 ± 0.0015 Å
• c: 13.9398 ± 0.0019 Å
• α: 96.86 ± 0.002°
• β: 94.578 ± 0.002°
• γ: 105.326 ± 0.002°
• Cell volume: 1504.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes