Information card for entry 2216983

Structure parameters

• Chemical name: 3,7,11,19,23,27-Hexaazatricyclo[27.3.1.1^13,17^]tetratriaconta- 1(32),13,15,17(34),29(33),30-hexaene hexachloride tetrahydrate
• Formula: C28 H60 Cl6 N6 O4
• Calculated formula: C28 H60 Cl6 N6 O4
• SMILES: c12cc(ccc1)C[NH2+]CCC[NH2+]CCC[NH2+]Cc1cc(C[NH2+]CCC[NH2+]CCC[NH2+]C2)ccc1.[Cl-].[Cl-].[Cl-].O.O.[Cl-].[Cl-].[Cl-].O.O
• Title of publication: 3,7,11,19,23,27-Hexaazatricyclo[27.3.1.1^13,17^]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene hexachloride tetrahydrate
• Authors of publication: Hai-Yan Liu; Guo-Hua Wei; Jian-Fang Ma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o126 - o126
• a: 17.012 ± 0.007 Å
• b: 7.469 ± 0.002 Å
• c: 17.329 ± 0.007 Å
• α: 90°
• β: 113.841 ± 0.013°
• γ: 90°
• Cell volume: 2014 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1341
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes