Information card for entry 4344928

Structure parameters

• Common name: 2
• Formula: C16 H30 Ba Co N4 O9 S4
• Calculated formula: C16 H30 Ba Co N4 O9 S4
• SMILES: [Ba]12345(SC#[N][Co](N=C=S)(N=C=S)N=C=S)([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([OH2])([OH2])[OH2]
• Title of publication: Slow Magnetic Relaxation in Weak Easy-Plane Anisotropy: the Case of a Combined Magnetic and HFEPR Study.
• Authors of publication: Zhu, Yuan-Yuan; Liu, Fang; Liu, Jia-Jia; Meng, Yin-Shan; Jiang, Shang-Da; Barra, Anne-Laure; Wernsdorfer, Wolfgang; Gao, Song
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 697 - 700
• a: 12.119 ± 0.002 Å
• b: 16.444 ± 0.003 Å
• c: 14.509 ± 0.003 Å
• α: 90°
• β: 93.28 ± 0.03°
• γ: 90°
• Cell volume: 2886.7 ± 0.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0479
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No