Information card for entry 7004696

Structure parameters

• Formula: C18 H29 N7 O S2
• Calculated formula: C18 H29 N7 O S2
• SMILES: S=C(N/N=C(C)/c1cccc(n1)/C(=N\NC(=S)NCC)C)NCC.O=C(C)C
• Title of publication: Pentadentate thiosemicarbazones as versatile chelating systems. A comparative structural study of their metallic complexes
• Authors of publication: Pedrido, Rosa; González-Noya, Ana M.; Romero, Maria J.; Martínez-Calvo, Miguel; Vázquez López, Miguel; Gómez-Fórneas, Esther; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 47
• Pages of publication: 6776 - 6787
• a: 7.9033 ± 0.0018 Å
• b: 9.978 ± 0.002 Å
• c: 15.337 ± 0.003 Å
• α: 74.844 ± 0.004°
• β: 85.257 ± 0.004°
• γ: 82.037 ± 0.004°
• Cell volume: 1154.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No