Information card for entry 7232335

Structure parameters

• Formula: C20 H19 Cl Cu N4 O S
• Calculated formula: C20 H19 Cl Cu N4 O S
• Title of publication: Magnetic-field-tuned phase transition of a molecular material from the isolated-spin to the coupled-spin regime.
• Authors of publication: Santana, Vinicius T.; Cunha, Beatriz N.; Plutín, Ana M; Silveira, Rafael G.; Castellano, Eduardo E.; Batista, Alzir A.; Calvo, Rafael; Nascimento, Otaciro R.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 4394 - 4407
• a: 11.979 ± 0.0003 Å
• b: 14.0236 ± 0.0005 Å
• c: 12.1193 ± 0.0003 Å
• α: 90°
• β: 104.952 ± 0.002°
• γ: 90°
• Cell volume: 1966.97 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No