Information card for entry 7062497

Structure parameters

• Formula: C35 H34 Cl2 I N5
• Calculated formula: C35 H34 Cl2 I N5
• SMILES: c1(I)ccc(cc1)C(=C\c1ccc(N(C)C)cc1)\C#N.n1ccc(cc1)/C(=C/c1ccc(N(C)C)cc1)C#N.C(Cl)CCl
• Title of publication: Halogen-bonded co-crystals with AIE-active α-cyanostilbenes
• Authors of publication: Dahiwadkar, Rahul; Dubey, Gurudutt; Shaik, Althaf; Jana, Palash; Thiruvenkatam, Vijay; Kanvah, Sriram
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 24
• Pages of publication: 11685 - 11696
• a: 11.82 ± 0.003 Å
• b: 6.132 ± 0.0014 Å
• c: 22.01 ± 0.005 Å
• α: 90°
• β: 104.353 ± 0.004°
• γ: 90°
• Cell volume: 1545.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No