Information card for entry 4032522

Structure parameters

• Formula: C11 H11 I N2
• Calculated formula: C11 H11 I N2
• SMILES: [I-].[n+]1(ccc(c2ccncc2)cc1)C
• Title of publication: Recognition of Viologen Derivatives in Water by N-Alkyl Ammonium Resorcinarene Chlorides.
• Authors of publication: Beyeh, Ngong Kodiah; Jo, Hyun Hwa; Kolesnichenko, Igor; Pan, Fangfang; Kalenius, Elina; Anslyn, Eric V.; Ras, Robin H. A.; Rissanen, Kari
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5198 - 5203
• a: 16.3855 ± 0.0002 Å
• b: 7.3631 ± 0.00009 Å
• c: 18.7465 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2261.73 ± 0.05 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No