Information card for entry 2013961

Structure parameters

• Formula: C12 H32 Cl4 N4 O4
• Calculated formula: C12 H32 Cl4 N4 O4
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].O1[NH2+]CCC[NH2+]OCCCO[NH2+]CCC[NH2+]OCCC1
• Title of publication: Two oxazane macrocycles
• Authors of publication: Philip J. Cox; Paul Kong Thoo Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o321 - o324
• a: 9.1948 ± 0.0002 Å
• b: 9.8341 ± 0.0002 Å
• c: 12.2985 ± 0.0003 Å
• α: 83.145 ± 0.001°
• β: 82.933 ± 0.001°
• γ: 80.865 ± 0.001°
• Cell volume: 1083.95 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No