Information card for entry 2013962

Structure parameters

• Formula: C10 H28 Cl4 N4 O4
• Calculated formula: C10 H28 Cl4 N4 O4
• SMILES: C1C[NH2+]OCCCO[NH2+]CC[NH2+]OCCCO[NH2+]1.[Cl-].[Cl-].[Cl-].[Cl-]
• 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: 7.6921 ± 0.0002 Å
• b: 8.392 ± 0.0002 Å
• c: 8.6696 ± 0.0003 Å
• α: 67.409 ± 0.002°
• β: 68.128 ± 0.002°
• γ: 88.967 ± 0.002°
• Cell volume: 474.37 ± 0.03 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: 0.0392
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0753
• 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