Information card for entry 7704064

Structure parameters

• Formula: C28 H34 N4 O5
• Calculated formula: C28 H34 N4 O5
• SMILES: N1([C@@H]([C@@]2(CN(C3CCCCC3)C[C@@](C2=O)([C@@H]1c1ccncc1)C(=O)OC)C(=O)OC)c1ccncc1)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: 9.2923 ± 0.0019 Å
• b: 16.814 ± 0.003 Å
• c: 9.4272 ± 0.0019 Å
• α: 90°
• β: 114.86 ± 0.03°
• γ: 90°
• Cell volume: 1336.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No