Information card for entry 1568190

Structure parameters

• Formula: C49.5 H58 Co N2 O4 S2
• Calculated formula: C49.5 H58 Co N2 O4 S2
• Title of publication: Electronic structure of cobalt valence tautomeric molecules in different environments.
• Authors of publication: Mishra, Esha; Ekanayaka, Thilini K.; Panagiotakopoulos, Theodoros; Le, Duy; Rahman, Talat S.; Wang, Ping; McElveen, Kayleigh A.; Phillips, Jared P.; Zaid Zaz, M.; Yazdani, Saeed; N'Diaye, Alpha T; Lai, Rebecca Y.; Streubel, Robert; Cheng, Ruihua; Shatruk, Michael; Dowben, Peter A.
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2044 - 2053
• a: 8.0196 ± 0.0002 Å
• b: 10.2784 ± 0.0003 Å
• c: 15.7772 ± 0.0004 Å
• α: 73.71 ± 0.002°
• β: 82.873 ± 0.002°
• γ: 83.416 ± 0.002°
• Cell volume: 1234.28 ± 0.06 ų
• Cell temperature: 229.99 ± 0.1 K
• Ambient diffraction temperature: 230 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No