Information card for entry 7008573

Structure parameters

• Common name: 3-tetrahydroxypropylcyclam
• Chemical name: 3-tetrahydroxypropylcyclam
• Formula: C22 H50 B2 F8 N4 O4
• Calculated formula: C22 H50 B2 F8 N4 O4
• SMILES: [B](F)(F)(F)[F-].C(CC[NH+]1CCCN(CC[NH+](CCCO)CCCN(CC1)CCCO)CCCO)O.[B](F)(F)(F)[F-]
• Title of publication: Anion and cation binding by a pendant arm cyclam and its macrobicyclic derivatives.
• Authors of publication: Channa, Asif; Steed, Jonathan W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 14
• Pages of publication: 2455 - 2461
• a: 10.8652 ± 0.001 Å
• b: 11.9557 ± 0.0008 Å
• c: 11.4131 ± 0.0009 Å
• α: 90°
• β: 103.732 ± 0.004°
• γ: 90°
• Cell volume: 1440.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1404
• 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