Information card for entry 2240834

Structure parameters

• Chemical name: <i>trans</i>-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C18 H38 N8 Ni S2
• Calculated formula: C18 H38 N8 Ni S2
• Title of publication: Crystal structure of <i>trans</i>-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(thiocyanato-κ<i>N</i>)nickel(II) from synchrotron data
• Authors of publication: Kim, Dae-Woong; Kim, Jong Jin; Shin, Jong Won; Kim, Jin Hong; Moon, Dohyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 779 - 782
• a: 8.661 ± 0.0017 Å
• b: 12.027 ± 0.002 Å
• c: 12.56 ± 0.003 Å
• α: 94.66 ± 0.03°
• β: 97.99 ± 0.03°
• γ: 110.04 ± 0.03°
• Cell volume: 1205.4 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes