Information card for entry 7704068

Structure parameters

• Formula: C30 H29 F3 N4 O5
• Calculated formula: C30 H29 F3 N4 O5
• SMILES: O(C(=O)[C@]12C(=O)[C@](CN(C1)Cc1ccc(cc1)C(F)(F)F)([C@@H](N([C@@H]2c1ccncc1)C)c1ccncc1)C(=O)OC)C
• Title of publication: Combined structural and theoretical investigation on differently substituted bispidine ligands: predicting the properties of their corresponding coordination polymers.
• Authors of publication: Lippi, Martina; Caputo, Josefina; Famulari, Antonino; Sacchetti, Alessandro; Castellano, Carlo; Meneghetti, Fiorella; Martí-Rujas, Javier; Cametti, Massimo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 5965 - 5973
• a: 12.767 ± 0.003 Å
• b: 13.128 ± 0.003 Å
• c: 16.753 ± 0.003 Å
• α: 90°
• β: 98.22 ± 0.03°
• γ: 90°
• Cell volume: 2779 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No