Information card for entry 7054997

Structure parameters

• Chemical name: cis-dioxido-aqua-(diethylamino-salicylaldehyde4-phenylthiosemicarbazonato)molybdenum(VI)chloride hydrate
• Formula: C17 H23 Cl Mo N4 O6
• Calculated formula: C17 H23 Cl Mo N4 O6
• SMILES: [Mo]12(=O)(Oc3cc(N(CC)CC)ccc3C=[N]1N=C(O2)c1cc[nH+]cc1)(=O)[OH2].O.[Cl-]
• Title of publication: Dioxidomolybdenum(vi) complexes with isoniazid-related hydrazones: solution-based, mechanochemical and UV-light assisted deprotonation
• Authors of publication: Vrdoljak, Višnja; Prugovečki, Biserka; Pulić, Ivana; Cigler, Marko; Sviben, Dora; Parlov Vuković, Jelena; Novak, Predrag; Matković-Čalogović, Dubravka; Cindrić, Marina
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 7322
• a: 15.958 ± 0.0004 Å
• b: 11.4043 ± 0.0002 Å
• c: 12.2325 ± 0.0003 Å
• α: 90°
• β: 109.225 ± 0.003°
• γ: 90°
• Cell volume: 2102.04 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No