Information card for entry 2232474

Structure parameters

• Chemical name: <i>trans</i>-Bis(thiocyanato-κ<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)‒3,4,5-trimethyl-1<i>H</i>-pyrazole (1/1)
• Formula: C32 H50 N12 Ni S2
• Calculated formula: C32 H50 N12 Ni S2
• SMILES: [Ni](N=C=S)(N=C=S)([n]1[nH]c(c(c1C)C)C)([n]1[nH]c(C)c(C)c1C)([n]1[nH]c(C)c(C)c1C)[n]1[nH]c(c(c1C)C)C.n1[nH]c(C)c(C)c1C
• Title of publication: <i>trans</i>-Bis(thiocyanato-κ<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)‒3,4,5-trimethyl-1<i>H</i>-pyrazole (1/1)
• Authors of publication: Hossaini Sadr, Moayad; Engle, James T.; Ziegler, Christopher J.; Soltani, Behzad; Mousavi, Zahra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1603 - m1604
• a: 8.64 ± 0.008 Å
• b: 12.561 ± 0.011 Å
• c: 19.3 ± 0.02 Å
• α: 101.815 ± 0.015°
• β: 98.817 ± 0.016°
• γ: 107.895 ± 0.011°
• Cell volume: 1898 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes