Information card for entry 7026876

Structure parameters

• Formula: C31 H56 Cl3 Gd N8 O10
• Calculated formula: C31 H46 Cl3 Gd N8 O10
• SMILES: [Gd]1234567([N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=[O]7)NCC#C)CC(=[O]6)NCC#C)CC(=[O]5)NCC#C)CC(=[O]4)NCC#C)[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O=C(C)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: 11.1042 ± 0.0003 Å
• b: 13.8935 ± 0.0004 Å
• c: 15.2301 ± 0.0004 Å
• α: 111.233 ± 0.002°
• β: 102.814 ± 0.002°
• γ: 100.096 ± 0.002°
• Cell volume: 2049.39 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No