Information card for entry 7204419

Structure parameters

• Chemical name: 7,7-bis(N,N-dimethylethylenediamino)-8,8- dicyanoquinodimethane : terephthalic acid
• Formula: C26 H32 N6 O4
• Calculated formula: C26 H32 N6 O4
• SMILES: N(C(NCC[NH+](C)C)=C1C=CC(C=C1)=C(C#N)C#N)CC[NH+](C)C.O=C([O-])c1ccc(cc1)C(=O)[O-]
• Title of publication: Steering molecular dipoles from centrosymmetric to a noncentrosymmetric and SHG active assembly using remote functionality and complexationElectronic supplementary information (ESI) available: powder SHG variation with particle size for DMEDQ-TPA. See http://www.rsc.org/suppdata/jm/b2/b202804m/
• Authors of publication: Jayanty, S.; Gangopadhyay, P.; Radhakrishnan, T. P.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2792
• a: 13.2413 ± 0.0011 Å
• b: 12.5696 ± 0.0008 Å
• c: 15.3847 ± 0.0011 Å
• α: 90°
• β: 95.004 ± 0.006°
• γ: 90°
• Cell volume: 2550.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No