Information card for entry 2241520

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(isonicotinato-κ<i>O</i>)nickel(II)
• Formula: C28 H46 N8 Ni O4
• Calculated formula: C28 H46 N8 Ni O4
• SMILES: C1[NH]2CN(C[NH]3CC[NH]4[Ni]23(OC(=O)c2ccncc2)([NH](CN(C4)CCCC)C1)OC(=O)c1ccncc1)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(isonicotinato-κ<i>O</i>)nickel(II) determined from synchrotron data
• Authors of publication: Shin, Jong Won; Kim, Dae-Woong; Moon, Dohyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 223 - 225
• a: 8.063 ± 0.0016 Å
• b: 8.511 ± 0.0017 Å
• c: 10.927 ± 0.002 Å
• α: 80.52 ± 0.03°
• β: 88.26 ± 0.03°
• γ: 86.44 ± 0.03°
• Cell volume: 738 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.62998 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes