Information card for entry 7246402

Structure parameters

• Formula: C21 H25 Cl Cu2 N12 O6 S3
• Calculated formula: C21 H25 Cl Cu2 N12 O6 S3
• SMILES: [Cu]12([N](N=C(S1)N)=Cc1[n]2cccc1)[S]1[Cu]234([n]5ccccc5C=[N]2N=C1N)SC(=N[N]4=Cc1[n]3cccc1)N.Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Perchlorate-induced structural diversity in thiosemicarbazone copper(ii) complexes provides insights to understand the reactivity in acidic and basic media
• Authors of publication: Gil-García, Rubén; Madariaga, Gotzon; Jiménez-Pérez, Alondra; Herrán-Torres, Ignacio; Gago-González, Adrián; Ugalde, María; Januskaitis, Vaidas; Barrera-García, Joaquín; Insausti, Maite; S. Galletero, María; Borrás, Joaquín; Cuevas, José Vicente; Pedrido, Rosa; Gómez-Saiz, Patricia; Lezama, Luis; García-Tojal, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 2213 - 2226
• a: 16.963 ± 0.003 Å
• b: 10.1822 ± 0.0013 Å
• c: 18.387 ± 0.003 Å
• α: 90°
• β: 91.86 ± 0.014°
• γ: 90°
• Cell volume: 3174.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.187
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No