Information card for entry 7056623

Structure parameters

• Formula: C28 H30 Cd Cl4 N6 Ni
• Calculated formula: C28 H30 Cd Cl4 N6 Ni
• SMILES: [Cd](Cl)(Cl)([Cl-])[Cl-].[Ni]1234([n]5c(C=[N]1CC[NH]2c1ccccc1)cccc5)[NH](c1ccccc1)CC[N]4=Cc1[n]3cccc1
• 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
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 12303 - 12308
• a: 10.202 ± 0.002 Å
• b: 17.783 ± 0.004 Å
• c: 17.633 ± 0.004 Å
• α: 90°
• β: 102.04 ± 0.03°
• γ: 90°
• Cell volume: 3128.6 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.3075
• Weighted residual factors for all reflections included in the refinement: 0.3225
• Goodness-of-fit parameter for all reflections included in the refinement: 2.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No