Information card for entry 7202897

Structure parameters

• Formula: C13 H6 F3 I2 N
• Calculated formula: C13 H6 F3 I2 N
• SMILES: Ic1c(F)c(I)c(F)c(/C=C/c2ccncc2)c1F
• Title of publication: Design, synthesis and crystal structure of a multiple donor?acceptor halogen bonded stilbazole: assembly of unimolecular interconnected helices
• Authors of publication: André C. B. Lucassen; Tatiana Zubkov; Linda J. W. Shimon; Milko E. van der Boom
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 538
• a: 4.229 ± 0.0008 Å
• b: 14.112 ± 0.003 Å
• c: 23.312 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No