Information card for entry 7708483

Structure parameters

• Formula: C41 H33 Mn3 N18 Na2 O12
• Calculated formula: C41 H33 Mn3 N18 Na2 O12
• SMILES: [Mn]12345[O]6[Na]789%10%11[O](C)c%12cccc(c6%12)C=[N]4N=C4[O]1[Na]16%12([O]%13[Mn]%14%15([O]8c8c([O]7C)cccc8C=[N]%14N=C%13c7cncc[n]67)([O]2%11[Mn]26([O]%10c7c([O]9C)cccc7C=[N]6N=C([O]12)c1cncc[n]%121)([O]=C(O3)C)[N]%15=N#N)[N]5=N#N)[n]1c4cncc1
• Title of publication: Modulating the relaxation dynamics of the Na2Mn3 system via an auxiliary anion change
• Authors of publication: Li, Yongfei; Sun, Xiao; Chen, Peiqiong; Liu, Hou-Ting; Li, Jing; Liu, Dan; Li, Dacheng; Dou, Jianmin; Tian, Haiquan
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 15.5604 ± 0.001 Å
• b: 19.6759 ± 0.0014 Å
• c: 20.1662 ± 0.0014 Å
• α: 90°
• β: 108.322 ± 0.007°
• γ: 90°
• Cell volume: 5861.2 ± 0.7 ų
• Cell temperature: 136 ± 4 K
• Ambient diffraction temperature: 136 ± 4 K
• Number of distinct elements: 6
• 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: 0.1118
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No