Information card for entry 2214853

Structure parameters

• Chemical name: Bis(5,8-diazoniadispiro[4.2.4.2]tetradecane) hexakis(thiocyanato-κN)nickel(II) dihydrate
• Formula: C30 H52 N10 Ni O2 S6
• Calculated formula: C30 H52 N10 Ni O2 S6
• SMILES: C(=N[Ni](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S)=S.C1CC[N+]2(C1)CC[N+]1(CC2)CCCC1.O.C1CC[N+]2(C1)CC[N+]1(CC2)CCCC1.O
• Title of publication: Bis(5,8-diazoniadispiro[4.2.4.2]tetradecane) hexakis(thiocyanato-κ<i>N</i>)nickelate(II) dihydrate
• Authors of publication: Mao-Ping Song; Lin-Ke Li; Ben-Lai Wu; Yun-Yin Niu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2217 - m2217
• a: 9.959 ± 0.006 Å
• b: 13.537 ± 0.008 Å
• c: 14.718 ± 0.009 Å
• α: 90°
• β: 96.186 ± 0.01°
• γ: 90°
• Cell volume: 1973 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes