Information card for entry 7015372

Structure parameters

• Formula: C28 H28 N6 Ni S2
• Calculated formula: C28 H28 N6 Ni S2
• SMILES: c1(cccc2ccccc12)NC1S[Ni]2([N](N=C(Nc3cccc4ccccc34)S2)=C(C)C)[N](N=1)=C(C)C
• Title of publication: Oxidative cyclization of thiosemicarbazone: an optical and turn-on fluorescent chemodosimeter for Cu(II).
• Authors of publication: Basu, Arghya; Das, Gopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2837 - 2843
• a: 25.962 ± 0.001 Å
• b: 7.7407 ± 0.0003 Å
• c: 13.1235 ± 0.0005 Å
• α: 90°
• β: 96.079 ± 0.004°
• γ: 90°
• Cell volume: 2622.52 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No