Information card for entry 4321874

Structure parameters

• Common name: Gd2(34dtpabn)
• Chemical name: diaqua- (2,12,19,29-tetraoxo-1,4,7,10,13,18,21,24,27,30-deca-aza-4,7,10,21,24,27- cyclotetratriacontanehexaacetato)-di-gadolinium(iii) heptahydrate di-iso-propanol
• Formula: C42 H90 Gd2 N10 O27
• Calculated formula: C42 H90 Gd2 N10 O27
• SMILES: [Gd]1234567([O]=C8NCCCCNC9=[O][Gd]%10%11%12%13%14%15([O]=C(NCCCCNC(=[O]4)C[N]7(CC[N]6(CC[N]5(C8)CC(=O)O1)CC(=O)O2)CC(=O)O3)C[N]%13(CC[N]%14(CC[N]%15(C9)CC(=O)O%12)CC(=O)O%11)CC(=O)O%10)[OH2])[OH2].O.O.O.O.O.O.O.O=C(C)C.O=C(C)C
• Title of publication: Binuclear Gd3+ Complex of a 34-Membered Macrocycle with Six Carboxymethyl Arms: X-ray Structures, Formation Constants, NMR, EPR, and 1H NMR Relaxivities
• Authors of publication: Michiko B. Inoue; Hisila Santacruz; Motomichi Inoue; Quintus Fernando
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 1596 - 1602
• a: 11.88 ± 0.001 Å
• b: 15.036 ± 0.001 Å
• c: 17.396 ± 0.001 Å
• α: 94.986 ± 0.005°
• β: 103.34 ± 0.005°
• γ: 98.286 ± 0.005°
• Cell volume: 2968.6 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No