Information card for entry 7024001

Structure parameters

• Formula: C52 H56 N8 Ni3 O10 P2 S4
• Calculated formula: C52 H56 N8 Ni3 O10 P2 S4
• SMILES: S1[Ni]2345[n]6c(cccc6[N]6=Cc7ccccc7[O]7[Ni]896([O]2c2ccccc2C=[O]3)[N](c2cccc3NC(=S)[N]6=P(OC(C)C)(OC(C)C)S[Ni]76%10([n]23)[O]8c2ccccc2C=[O]%10)=Cc2ccccc2[O]49)NC(=S)[N]5=P1(OC(C)C)OC(C)C
• Title of publication: From a mononuclear Ni(II) precursor to antiferromagnetically coupled trinuclear double-stranded helicates.
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Rouzières, Mathieu; Clérac, Rodolphe; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 47
• Pages of publication: 16470 - 16473
• a: 18.23 ± 0.0018 Å
• b: 16.8816 ± 0.0011 Å
• c: 18.0042 ± 0.001 Å
• α: 90°
• β: 92.007 ± 0.007°
• γ: 90°
• Cell volume: 5537.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No