Information card for entry 7063153

Structure parameters

• Formula: C30 H31 N5 O4 Zn
• Calculated formula: C30 H31 N5 O4 Zn
• SMILES: [Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)/[NH]=C(/N1CCC(CC1)C)C.N#CC
• Title of publication: Piperidine and piperazine analogs in action: zinc(ii)-mediated formation of amidines
• Authors of publication: Podjed, Nina; Košmrlj, Janez; Modec, Barbara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 8844 - 8859
• a: 7.9815 ± 0.0001 Å
• b: 12.012 ± 0.0003 Å
• c: 15.0991 ± 0.0003 Å
• α: 81.099 ± 0.002°
• β: 79.411 ± 0.002°
• γ: 85.675 ± 0.002°
• Cell volume: 1404.17 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No