Information card for entry 7024002

Structure parameters

• Formula: C52 H56 Cl4 N8 Ni3 O12 P2 S4
• Calculated formula: C52 H56 Cl4 N8 Ni3 O12 P2 S4
• SMILES: C(C)(C)OP1(OC(C)C)=[S][Ni]2345N1C(=S)Nc1[n]2c([N]2=Cc6cc(Cl)ccc6[O]6[Ni]782([O]4c2ccc(cc2C=[O]5)Cl)[N](c2cccc4NC(=S)N5P(OC(C)C)(OC(C)C)=[S][Ni]695([n]24)[O]7c2ccc(cc2C=[O]9)Cl)=Cc2cc(ccc2[O]38)Cl)ccc1.O.O
• 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: 33.988 ± 0.009 Å
• b: 10.7792 ± 0.001 Å
• c: 23.245 ± 0.006 Å
• α: 90°
• β: 130.83 ± 0.04°
• γ: 90°
• Cell volume: 6444 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No