Information card for entry 2202900

Structure parameters

• Chemical name: trans-Bis{2-[(3- cyclohexylaminopropylimino)methyl]phenolato}dithiocyanatonickel(II)
• Formula: C34 H46 N6 Ni O2 S2
• Calculated formula: C34 H46 N6 Ni O2 S2
• SMILES: N(C1CCCCC1)CCC[N]1[Ni]2([N](=Cc3c(cccc3)O2)CCCNC2CCCCC2)(N=C=S)(N=C=S)Oc2c(C=1)cccc2
• Title of publication: <i>trans</i>-Bis{2-[(3-cyclohexylaminopropylimino)methyl]phenolato}dithiocyanatonickel(II)
• Authors of publication: Hai-Liang Zhu; Qing-Fu Zeng; Dong-Sheng Xia; Xiu-Ying Liu; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m777 - m779
• a: 10.906 ± 0.007 Å
• b: 7.796 ± 0.005 Å
• c: 20.721 ± 0.013 Å
• α: 90°
• β: 97.131 ± 0.011°
• γ: 90°
• Cell volume: 1748.1 ± 1.9 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: 0.0883
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes