Information card for entry 7242316

Structure parameters

• Formula: C10 H22 I6 N2 O
• Calculated formula: C10 H22 I6 N2 O
• Title of publication: Synthesis and supramolecular organization of the iodide and triiodides of a polycyclic adamantane-based diammonium cation: the effects of hydrogen bonds and weak I⋯I interactions
• Authors of publication: Mezentsev-Cherkes, Ivan A.; Shestimerova, Tatiana A.; Medved'ko, Aleksei V.; Kalinin, Mikhail A.; Kuznetsov, Alexey N.; Wei, Zheng; Dikarev, Evgeny V.; Vatsadze, Sergey Z.; Shevelkov, Andrei V.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 12
• Pages of publication: 2384 - 2395
• a: 15.261 ± 0.0019 Å
• b: 9.3873 ± 0.0012 Å
• c: 31.291 ± 0.004 Å
• α: 90°
• β: 101.966 ± 0.002°
• γ: 90°
• Cell volume: 4385.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No