Information card for entry 2218678

Structure parameters

• Chemical name: trans-Diazido(1,8-dibenzyl-1,3,6,8,10,13-hexaazacyclotetradecane)nickel(II)
• Formula: C22 H34 N12 Ni
• Calculated formula: C22 H34 N12 Ni
• SMILES: C1[NH]2CC[NH]3[Ni]42([NH](CC[NH]4CN(C3)Cc2ccccc2)CN1Cc1ccccc1)(N=N#N)N=N#N
• Title of publication: <i>trans</i>-Diazido(1,8-dibenzyl-1,3,6,8,10,13-hexaazacyclotetradecane)nickel(II)
• Authors of publication: Shin, Jong Won; Min, Kil Sik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m941
• a: 10.215 ± 0.0005 Å
• b: 15.8337 ± 0.0009 Å
• c: 7.5477 ± 0.0004 Å
• α: 90°
• β: 92.817 ± 0.001°
• γ: 90°
• Cell volume: 1219.3 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes