Information card for entry 7704069

Structure parameters

• Formula: C30 H32 N4 O6
• Calculated formula: C30 H32 N4 O6
• SMILES: c1cc(ccn1)[C@H]1[C@]2(C(=O)OC)C(=O)[C@](C(=O)OC)([C@@H](c3ccncc3)N1C)CN(C2)Cc1ccc(cc1)OC
• 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: 13.089 ± 0.011 Å
• b: 17.019 ± 0.014 Å
• c: 25.19 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5611 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No