Information card for entry 7043036

Structure parameters

• Formula: C27 H31 Cl4 Co N3
• Calculated formula: C27 H31 Cl4 Co N3
• SMILES: [Co]12(Cl)(Cl)[N](=C(c3[n]2c(ccc3)C(=[N]1c1c(C)cccc1C)C)C)c1c(C)cccc1C.ClCCCl
• Title of publication: Determination of Zero-Field Splittings in Co2+ Halides Complexes with Magnetic and Far-IR Measurements
• Authors of publication: Liu, Jia-Jia; Meng, Yin-Shan; Hlavička, Ivo; Orlita, Milan; Jiang, ShangDa; Wang, Bing-Wu; Gao, Song
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.7147 ± 0.0004 Å
• b: 15.0025 ± 0.0005 Å
• c: 16.4202 ± 0.0005 Å
• α: 90°
• β: 99.118 ± 0.003°
• γ: 90°
• Cell volume: 2849.38 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No