Information card for entry 7248396

Structure parameters

• Formula: C12 H16 Co N8 O S4
• Calculated formula: C12 H16 Co N8 O S4
• SMILES: [Co](N=C=S)(N=C=S)(N=C=S)N=C=S.N1(CC[NH2+]CC1)c1nccc[nH+]1.O
• Title of publication: Metamagnetism and canted antiferromagnetic ordering in two monomeric CoII complexes with 1-(2-pyrimidyl)piperazine. Hirshfeld surface analysis and theoretical studies
• Authors of publication: Hannachi, Anissa; El Bakri, Youness; Saravanan, Kandasamy; Gómez-García, Carlos J.; Abuelizz, Hatem A.; Al-Salahi, Rashad; Smirani, Wajda
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 11557 - 11569
• a: 16.4142 ± 0.0003 Å
• b: 16.5691 ± 0.0004 Å
• c: 15.1392 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4117.39 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No