Information card for entry 7056622

Structure parameters

• Formula: C24 H27 Cl2 N5 O S Zn
• Calculated formula: C24 H27 Cl2 N5 O S Zn
• SMILES: [Zn]12(Cl)(Cl)[n]3ccccc3[C@H]3[N]1([C@@H](SCCO)c1[n]2cccc1)CCN3c1ccccc1.N#CC.[Zn]12(Cl)(Cl)[n]3ccccc3[C@@H]3[N]1([C@H](SCCO)c1[n]2cccc1)CCN3c1ccccc1.N#CC
• Title of publication: Metal ions as external stimuli in stereoselective self-sorting of koneramines and thiokoneramines
• Authors of publication: Raje, Sakthi; Mani, Kalaikodikumaran; MinnathParsutkar, Mahesh; Angamuthu, Raja
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 9.0819 ± 0.0005 Å
• b: 11.9997 ± 0.0006 Å
• c: 12.4935 ± 0.0006 Å
• α: 105.822 ± 0.001°
• β: 92.123 ± 0.002°
• γ: 108.589 ± 0.001°
• Cell volume: 1230.09 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No