Information card for entry 7063159

Structure parameters

• Formula: C39 H39 N7 O4 Zn
• Calculated formula: C34 H32 N6 O4 Zn
• SMILES: [Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)/[NH]=C(/N1CCN(CC1)c1ccccc1)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: 7.6458 ± 0.0002 Å
• b: 15.0408 ± 0.0004 Å
• c: 16.2179 ± 0.0004 Å
• α: 72.152 ± 0.002°
• β: 81.18 ± 0.002°
• γ: 80.559 ± 0.002°
• Cell volume: 1740.66 ± 0.08 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: 0.0407
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No