Information card for entry 1573819

Structure parameters

• Formula: C116 H72 Br6 N36 Ni5 O6
• Calculated formula: C116 H72 Br6 N36 Ni5 O6
• SMILES: [Ni]1234(Oc5c(C=[N]1N1[Ni]678(Oc9c(C=[N]6N6[Ni]%10%11%12(Oc%13c(C=[N]%10[N]2=C16)cc(Br)cc%13)[n]1c(nc(nc1c1[n]%12cccc1)c1ncccc1)c1[n]%11cccc1)cc(Br)cc9)[n]1c(nc(nc1c1[n]8cccc1)c1ncccc1)c1[n]7cccc1)cc(Br)cc5)Oc1c(C=[N]3N2[Ni]356(Oc7c(C=[N]3N3[Ni]89%10(Oc%11c(C=[N]8[N]4=C23)cc(Br)cc%11)[n]2c(nc(nc2c2[n]%10cccc2)c2ncccc2)c2[n]9cccc2)cc(Br)cc7)[n]2c(nc(nc2c2[n]6cccc2)c2ncccc2)c2[n]5cccc2)cc(Br)cc1
• Title of publication: Pentanuclear Nickel(II) Complex with two Vertex-Shared Triaminoguanidine Fragments and Symmetric Capping Ligand
• Authors of publication: Michael Böhme; Adrian E. Ion; Benjamin Kintzel; Axel Buchholz; Helmar Görls; Winfried Plass
• Journal of publication: Zeitschrift fuer Anorganische und Allgemeine Chemie
• Year of publication: 2020
• Journal volume: 646
• Journal issue: 13
• Pages of publication: 999 - 1009
• a: 16.5193 ± 0.0004 Å
• b: 16.7116 ± 0.0003 Å
• c: 27.7661 ± 0.0007 Å
• α: 101.424 ± 0.001°
• β: 98.074 ± 0.001°
• γ: 110.463 ± 0.001°
• Cell volume: 6853.3 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No