Information card for entry 2240402

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(5-methyltetrazolato-κ<i>N</i>^2^)nickel(II)
• Formula: C20 H44 N14 Ni
• Calculated formula: C20 H44 N14 Ni
• SMILES: C1[NH]2CN(C[NH]3CC[NH]4[Ni]23(n2nnc(n2)C)([NH](CN(C4)CCCC)C1)n1nnc(n1)C)CCCC
• 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(5-methyltetrazolato-κ<i>N</i>)nickel(II) from synchrotron data
• Authors of publication: Kim, Dae-Woong; Shin, Jong Won; Kim, Jin Hong; Moon, Dohyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 173 - 175
• a: 24.04 ± 0.005 Å
• b: 12.923 ± 0.003 Å
• c: 8.717 ± 0.0017 Å
• α: 90°
• β: 98.94 ± 0.03°
• γ: 90°
• Cell volume: 2675.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.62998 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes