Information card for entry 4320836

Structure parameters

• Formula: C42 H75 N3 O10
• Calculated formula: C42 H75 N3 O10
• SMILES: O=C(OC(C)(C)C)CN([C@@H]1[C@@H](N([C@H]2CCCC[C@@H]2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCCC1)CC(=O)OC(C)(C)C.O=C(OC(C)(C)C)CN([C@H]1[C@H](N([C@@H]2CCCC[C@H]2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCCC1)CC(=O)OC(C)(C)C
• Title of publication: Synthesis and Characterization of Racemic Mixture and Meso Isomers of Bis(trans-2-aminocyclohexyl)aminepentaacetic Acid and the Stabilities of Their Gd(III) Complexes
• Authors of publication: Yizhen Sun; Arthur E. Martell; Joseph H. Reibenspies; David E. Reichert; Michael J. Welch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1480 - 1486
• a: 10.805 ± 0.002 Å
• b: 11.384 ± 0.002 Å
• c: 20.999 ± 0.004 Å
• α: 91.41 ± 0.03°
• β: 98.23 ± 0.03°
• γ: 113.88 ± 0.03°
• Cell volume: 2327.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No