Information card for entry 2006700

Structure parameters

• Chemical name: N,N-dimethyl-1,3-propanediamine nickel(II) thiocyanate
• Formula: C12 H28 N6 Ni S2
• Calculated formula: C12 H28 N6 Ni S2
• SMILES: S=C=N[Ni]12([NH2]CCC[N]1(C)C)(N=C=S)[NH2]CCC[N]2(C)C
• Title of publication: Bis(<i>N</i>,<i>N</i>-dimethyl-1,3-propanediamine)bis(thiocyanato-<i>N</i>)nickel(II), Ni<i>L</i>~2~(NCS)~2~, and its Solid-State Isomer [<i>L</i> = NH~2~(CH~2~)~3~N(CH~3~)~2~]
• Authors of publication: Soma Ghosh; Monika Mukherjee; Alok K. Mukherjee; Nirmalendu Ray Chaudhuri
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1561 - 1564
• a: 8.196 ± 0.005 Å
• b: 9.315 ± 0.003 Å
• c: 7.306 ± 0.002 Å
• α: 107.5 ± 0.03°
• β: 112.93 ± 0.04°
• γ: 98.51 ± 0.03°
• Cell volume: 467.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No