Information card for entry 7706174

Structure parameters

• Formula: C30 H22 Mn N6 S2
• Calculated formula: C30 H22 Mn N6 S2
• SMILES: [Mn]123([n]4c5c6[n]2c(ccc6ccc5ccc4CCc2[n]1c1c4[n]3c(C)ccc4ccc1cc2)C)(N=C=S)N=C=S
• Title of publication: Magnetism in a helicate complexes arising with the tetradentate ligand.
• Authors of publication: Ohmagari, Hitomi; Nakaya, Manabu; Tanaka, Kaisei; Zenno, Hikaru; Akiyoshi, Ryohei; Sekine, Yoshihiro; Zhang, Yingjie; Min, Kil Sik; Hasegawa, Miki; Lindoy, Leonard F.; Hayami, Shinya
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 494 - 498
• a: 12.8615 ± 0.0009 Å
• b: 13.3685 ± 0.001 Å
• c: 15.6695 ± 0.0012 Å
• α: 90°
• β: 99.248 ± 0.002°
• γ: 90°
• Cell volume: 2659.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No