Information card for entry 7016533

Structure parameters

• Formula: C75 H58 Cl4 Mn N8 O8 S2
• Calculated formula: C75 H58 Cl4 Mn N8 O8 S2
• SMILES: [Mn]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)/C=C/c1ccc5N(c6c(Sc5c1)cccc6)CC)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(cc1)/C=C/c1ccc2N(c3c(Sc2c1)cccc3)CC)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Studies of the isomerization and photophysical properties of a novel 2,2':6',2''-terpyridine-based ligand and its complexes.
• Authors of publication: Li, Dongmei; Zhang, Qiong; Wang, Peng; Wu, Jieying; Kan, Yuhe; Tian, Yupeng; Zhou, Hongping; Yang, Jiaxiang; Tao, Xutang; Jiang, Minhua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 32
• Pages of publication: 8170 - 8178
• a: 14.061 ± 0.0003 Å
• b: 14.1018 ± 0.0003 Å
• c: 19.9266 ± 0.0007 Å
• α: 104.86 ± 0.002°
• β: 97.678 ± 0.002°
• γ: 112.804 ± 0.001°
• Cell volume: 3397.99 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No