Information card for entry 7242315

Structure parameters

• Formula: C10 H20 I2 N2
• Calculated formula: C10 H20 I2 N2
• SMILES: [I-].[I-].[NH+]12CC3(C[NH+](C1)CC(C3)(C2)C)C
• 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: 13.3082 ± 0.0008 Å
• b: 11.9672 ± 0.0008 Å
• c: 17.9425 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2857.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No