Information card for entry 7006327

Structure parameters

• Formula: C45 H54 N6 O3
• Calculated formula: C45 H54 N6 O3
• SMILES: Oc1c2C=N[C@H]3[C@H](N=Cc4cc(cc(C=N[C@H]5[C@H](N=Cc6cc(cc(C=N[C@H]7[C@H](N=Cc1cc(c2)C)CCCC7)c6O)C)CCCC5)c4O)C)CCCC3
• Title of publication: Lanthanide complexes of chiral 3 + 3 macrocycles derived from (1R,2R)-1,2-diaminocyclohexane and 2,6-diformyl-4-methylphenol.
• Authors of publication: Paluch, Marta; Lisowski, Jerzy; Lis, Tadeusz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 2
• Pages of publication: 381 - 388
• a: 14.65 ± 0.004 Å
• b: 18.789 ± 0.004 Å
• c: 14.803 ± 0.004 Å
• α: 90°
• β: 92.56 ± 0.03°
• γ: 90°
• Cell volume: 4070.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No