Information card for entry 1530691

Structure parameters

• Chemical name: (sIMes)2CoCl
• Formula: C42 H52 Cl Co N4
• Calculated formula: C42 H52 Cl Co N4
• SMILES: [Co](Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Observation of the single-ion magnet behavior of d8ions on two-coordinate Co(i)‒NHC complexes
• Authors of publication: Meng, Yin-Shan; Mo, Zhenbo; Wang, Bing-Wu; Zhang, Yi-Quan; Deng, Liang; Gao, Song
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7156
• a: 23.591 ± 0.002 Å
• b: 10.436 ± 0.0011 Å
• c: 15.7392 ± 0.0016 Å
• α: 90°
• β: 101.118 ± 0.002°
• γ: 90°
• Cell volume: 3802.2 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0889
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No