Information card for entry 7247535

Structure parameters

• Formula: C15 H16 I N2 O2
• Calculated formula: C15 H16 I N2 O2
• Title of publication: Self-assembly of iodoacetylenyl-substituted nitronyl nitroxides via halogen bonding
• Authors of publication: Shurikov, Matvey K.; Tretyakov, Evgeny V.; Petunin, Pavel V.; Votkina, Darya E.; Romanenko, Galina V.; Bogomyakov, Artem S.; Burguera, Sergi; Frontera, Antonio; Kukushkin, Vadim Yu.; Postnikov, Pavel S.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 44
• Pages of publication: 6152 - 6161
• a: 9.7329 ± 0.0016 Å
• b: 12.393 ± 0.002 Å
• c: 14.382 ± 0.002 Å
• α: 78.384 ± 0.009°
• β: 72.269 ± 0.009°
• γ: 72.195 ± 0.009°
• Cell volume: 1562 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No