Information card for entry 7024003

Structure parameters

• Formula: C52 H52 Br4 N8 Ni3 O10 P2 S4
• Calculated formula: C52 H52 Br4 N8 Ni3 O10 P2 S4
• SMILES: C(OP1(OC(C)C)N2C(=S)Nc3cccc4[n]3[Ni]352([O]=Cc2c([O]3[Ni]3678[N]4=Cc4cc(Br)ccc4[O]8[Ni]489([S]=P(OC(C)C)(OC(C)C)N4C(=S)Nc4cccc([n]84)[N]3=Cc3cc(ccc3[O]56)Br)[O]=Cc3c(ccc(c3)Br)[O]79)ccc(c2)Br)[S]=1)(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: 33.853 ± 0.019 Å
• b: 10.6228 ± 0.0011 Å
• c: 23.605 ± 0.013 Å
• α: 90°
• β: 130.11 ± 0.09°
• γ: 90°
• Cell volume: 6492 ± 10 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 8
• 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: 0.1019
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No