Information card for entry 7004150

Structure parameters

• Formula: C12 H31 Cl N4 Ni O7 P2
• Calculated formula: C12 H31 Cl N4 Ni O7 P2
• SMILES: [Ni]12345[N]6(CC[N]1(CCC[NH]2CC[NH]3CCC6)CP(=O)(O5)O)CP(=[O]4)(O)O.[Cl-].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: 7.942 ± 0.0002 Å
• b: 9.4016 ± 0.0003 Å
• c: 27.8565 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.98 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No