Information card for entry 7004151

Structure parameters

• Formula: C12 H24 Cl2 N4 O2
• Calculated formula: C12 H24 Cl2 N4 O2
• SMILES: [Cl-].[Cl-].N12CCN(CCC[NH2+]CC[NH2+]CCC1)C(=O)C2=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: 9.6533 ± 0.0003 Å
• b: 15.5059 ± 0.0004 Å
• c: 10.3121 ± 0.0002 Å
• α: 90°
• β: 93.5297 ± 0.0016°
• γ: 90°
• Cell volume: 1540.62 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0448
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No