Information card for entry 7042087

Structure parameters

• Formula: C33 H45 N7 O3
• Calculated formula: C33 H45 N7 O3
• SMILES: c1(cccc(c1)NC(=O)Nc1ccccc1CN1CCNCCN(CCNCC1)Cc1ccc(cc1)C(C)(C)C)N(=O)=O
• Title of publication: Ditopic receptors containing urea groups for solvent extraction of Cu(ii) salts.
• Authors of publication: Carreira-Barral, Israel; Mato-Iglesias, Marta; de Blas, Andrés; Platas-Iglesias, Carlos; Tasker, Peter A.; Esteban-Gómez, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3192 - 3206
• a: 14.9008 ± 0.001 Å
• b: 11.9675 ± 0.0008 Å
• c: 17.9866 ± 0.0013 Å
• α: 90°
• β: 92.98 ± 0.005°
• γ: 90°
• Cell volume: 3203.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No