Information card for entry 2217621

Structure parameters

• Chemical name: <i>trans</i>-(1,8-Dibenzyl-1,3,6,8,10,13- hexaazacyclotetradecane)diisonicotinatonickel(II)
• Formula: C34 H42 N8 Ni O4
• Calculated formula: C34 H42 N8 Ni O4
• SMILES: C1[NH]2CC[NH]3CN(Cc4ccccc4)C[NH]4[Ni]23([NH](CC4)CN1Cc1ccccc1)(OC(=O)c1ccncc1)OC(=O)c1ccncc1
• Title of publication: <i>trans</i>-(1,8-Dibenzyl-1,3,6,8,10,13-hexaazacyclotetradecane)diisonicotinatonickel(II)
• Authors of publication: Jeong Hyeong Han; Bong Gon Kim; Kil Sik Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m366 - m366
• a: 8.3418 ± 0.0005 Å
• b: 17.3104 ± 0.0009 Å
• c: 10.9596 ± 0.0006 Å
• α: 90°
• β: 91.892 ± 0.001°
• γ: 90°
• Cell volume: 1581.7 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes