Information card for entry 2205057

Structure parameters

• Chemical name: trans-Bis[(2E)-3-(N,N-dimethylamino)-1-(2-pyridyl)prop-2-en-1- one]diisothiocyanatonickel(II)
• Formula: C22 H24 N6 Ni O2 S2
• Calculated formula: C22 H24 N6 Ni O2 S2
• SMILES: c1cccc2[n]1[Ni]1([n]3ccccc3C(/C=C/N(C)C)=[O]1)(N=C=S)(N=C=S)[O]=C2/C=C/N(C)C
• Title of publication: <i>trans</i>-Bis[(2<i>E</i>)-3-(<i>N,N</i>-dimethylamino)-1-(2-pyridyl)prop-2-en-1-one]diisothiocyanatonickel(II)
• Authors of publication: Gai-Xian Li; Jian-Qing Li; Xu-Zhen Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m410 - m411
• a: 8.086 ± 0.004 Å
• b: 10.635 ± 0.005 Å
• c: 14.519 ± 0.007 Å
• α: 90°
• β: 103.614 ± 0.008°
• γ: 90°
• Cell volume: 1213.5 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1219
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes