Information card for entry 7062496

Structure parameters

• Chemical name: Monoiodo_diarylcyanostilbene
• Formula: C17 H15 I N2
• Calculated formula: C17 H15 I N2
• SMILES: Ic1ccc(C(=C\c2ccc(N(C)C)cc2)\C#N)cc1
• 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: 11.3563 ± 0.0004 Å
• b: 6.0912 ± 0.0002 Å
• c: 22.4406 ± 0.001 Å
• α: 90°
• β: 98.129 ± 0.001°
• γ: 90°
• Cell volume: 1536.7 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No