Information card for entry 7703644

Structure parameters

• Formula: C30 H32 As F6 Mn N4 O2
• Calculated formula: C30 H32 As F6 Mn N4 O2
• SMILES: [Mn]12345Oc6ccc7ccccc7c6C=[N]1CCC[NH]2CC[NH]3CCC[N]4=Cc1c2ccccc2ccc1O5.[As](F)(F)(F)([F-])(F)F
• Title of publication: Structure-function correlations in mononuclear manganese(iii) spin crossover systems with a big conjugated hexadentate Schiff-base ligand.
• Authors of publication: Zhao, Sheng-Ze; Qin, Chun-Yan; Wang, Shi; Yamashita, Masahiro; Li, Yong-Hua; Huang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 4293 - 4305
• a: 7.883 ± 0.003 Å
• b: 48.72 ± 0.02 Å
• c: 22.888 ± 0.01 Å
• α: 90°
• β: 99.105 ± 0.012°
• γ: 90°
• Cell volume: 8680 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No