Information card for entry 7004148

Structure parameters

• Formula: C24 H44 Br4 N4 O2
• Calculated formula: C24 H44 Br4 N4 O2
• SMILES: C1CC[NH2+]CC[NH2+]CCC[NH+](CC[NH+]1Cc1ccccc1)Cc1ccccc1.[Br-].[Br-].[Br-].O.[Br-].O
• Title of publication: Coordination properties of cyclam (1,4,8,11-tetraazacyclotetradecane) endowed with two methylphosphonic acid pendant arms in the 1,4-positions
• Authors of publication: Havlíčková, Jana; Medová, Hana; Vitha, Tomáš; Kotek, Jan; Císařová, Ivana; Hermann, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 5378 - 5386
• a: 7.27 ± 0.0001 Å
• b: 20.5765 ± 0.0004 Å
• c: 20.0208 ± 0.0004 Å
• α: 90°
• β: 99.6839 ± 0.0013°
• γ: 90°
• Cell volume: 2952.26 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No