Information card for entry 7026877

Structure parameters

• Formula: C28 H42 Cd Cl2 N8 O13
• Calculated formula: C28 H40 Cd Cl2 N8 O13
• SMILES: C1C[N]23CC[N]45[Cd]6782([N]1(CC(NCC#C)=[O]6)CC[N]7(CC4)CC(NCC#C)=[O]8)([O]=C(C3)NCC#C)[O]=C(C5)NCC#C.Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Coordination chemistry of amide-functionalised tetraazamacrocycles: structural, relaxometric and cytotoxicity studies.
• Authors of publication: Martinelli, Jonathan; Balali-Mood, Beeta; Panizzo, Rachael; Lythgoe, Mark F.; White, Andrew J. P.; Ferretti, Patrizia; Steinke, Joachim H. G.; Vilar, Ramon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10056 - 10067
• a: 20.47188 ± 0.00008 Å
• b: 8.61724 ± 0.00003 Å
• c: 20.27469 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3576.68 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No