Information card for entry 2242964

Structure parameters

• Chemical name: 3,14-Diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane dinitrate dihydrate
• Formula: C22 H50 N6 O8
• Calculated formula: C22 H50 N6 O8
• SMILES: O=N(=O)[O-].O.O=N(=O)[O-].O.N1[C@@H]2[C@@H]([NH2+][C@H](CCN[C@H]3[C@H]([NH2+][C@@H](CC1)CC)CCCC3)CC)CCCC2
• Title of publication: Crystal structure of 3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane dinitrate dihydrate from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Jeon, Sunghwan; Ryoo, Keon Sang; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 921 - 924
• a: 8.642 ± 0.0017 Å
• b: 16.687 ± 0.003 Å
• c: 9.734 ± 0.0019 Å
• α: 90°
• β: 96.46 ± 0.03°
• γ: 90°
• Cell volume: 1394.8 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes