Information card for entry 2220765

Structure parameters

• Chemical name: <i>trans</i>-{1,8-Bis[(<i>R</i>)-α-methylbenzyl]-1,3,6,8,10,13- hexaazacyclotetradecane}dithiocyanatonickel(II)
• Formula: C26 H38 N8 Ni S2
• Calculated formula: C26 H38 N8 Ni S2
• SMILES: [Ni]123([NH]4CN(C[NH]3CC[NH]2CN(C[NH]1CC4)[C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C)(N=C=S)N=C=S
• Title of publication: <i>trans</i>-{1,8-Bis[(<i>R</i>)-α-methylbenzyl]-1,3,6,8,10,13-hexaazacyclotetradecane}dithiocyanatonickel(II)
• Authors of publication: Shin, Jong Won; Min, Kil Sik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m234
• a: 8.5313 ± 0.0005 Å
• b: 15.3141 ± 0.001 Å
• c: 44.004 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5749.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes