Information card for entry 7247534

Structure parameters

• Formula: C15 H16 I N2 O2
• Calculated formula: C15 H16 I N2 O2
• SMILES: O=[N]1C(C)(C)C(C)(C)N(=O)=C1c1ccc(C#CI)cc1
• 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: 8.4502 ± 0.0004 Å
• b: 21.4984 ± 0.0012 Å
• c: 8.7348 ± 0.0006 Å
• α: 90°
• β: 105.103 ± 0.003°
• γ: 90°
• Cell volume: 1532 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No