Information card for entry 7016531

Structure parameters

• Formula: C74 H58 Cl2 Co N8 O8 S2
• Calculated formula: C74 H58 Cl2 Co N8 O8 S2
• SMILES: [Co]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)CCc1cc2Sc3ccccc3N(c2cc1)CC)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 11.0672 ± 0.0007 Å
• b: 15.9039 ± 0.0009 Å
• c: 19.6022 ± 0.0012 Å
• α: 105.422 ± 0.004°
• β: 100.55 ± 0.004°
• γ: 94.827 ± 0.004°
• Cell volume: 3237.5 ± 0.4 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: 0.199
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No