Information card for entry 7056620

Structure parameters

• Common name: Cadmium Complex
• Formula: C24 H27 Cd Cl2 N5 O S
• Calculated formula: C24 H27 Cd Cl2 N5 O S
• SMILES: [Cd]12(Cl)([N]3([C@@H](N(c4ccccc4)CC3)c3[n]2cccc3)[C@H](c2[n]1cccc2)SCCO)Cl.C(#N)C.[Cd]12(Cl)([N]3([C@H](N(c4ccccc4)CC3)c3[n]2cccc3)[C@@H](c2[n]1cccc2)SCCO)Cl.C(#N)C
• 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: 12.5375 ± 0.0012 Å
• b: 14.0018 ± 0.0012 Å
• c: 15.3625 ± 0.0015 Å
• α: 90°
• β: 109.974 ± 0.003°
• γ: 90°
• Cell volume: 2534.6 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No