Information card for entry 2022503

Structure parameters

• Chemical name: Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C26 H20 N14 Ni S2
• Calculated formula: C26 H20 N14 Ni S2
• SMILES: C(=N[Ni]12([n]3ccccc3c3[n]1nc(c1ccccn1)n3N)(N=C=S)[n]1ccccc1c1[n]2nc(c2ncccc2)n1N)=S
• Title of publication: Co(NCS)~2~(abpt)~2~ and Ni(NCS)~2~(abpt)~2~ [abpt is 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural characterization of polymorphs A and B
• Authors of publication: Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 777 - 781
• a: 8.4041 ± 0.0007 Å
• b: 10.0681 ± 0.0009 Å
• c: 16.236 ± 0.0014 Å
• α: 90°
• β: 93.06 ± 0.002°
• γ: 90°
• Cell volume: 1371.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes