Information card for entry 7026875

Structure parameters

• Formula: C28 H40 N8 O4
• Calculated formula: C28 H40 N8 O4
• SMILES: C1CN(CCN(CCN(CCN1CC(=O)NCC#C)CC(=O)NCC#C)CC(=O)NCC#C)CC(=O)NCC#C
• 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: 9.3718 ± 0.0002 Å
• b: 8.1181 ± 0.0002 Å
• c: 19.6489 ± 0.0006 Å
• α: 90°
• β: 101.157 ± 0.003°
• γ: 90°
• Cell volume: 1466.66 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No