Information card for entry 1550654

Structure parameters

• Formula: C22 H56 Cl9 Mn2 N5 O6
• Calculated formula: C22 H56 Cl9 Mn2 N5 O6
• SMILES: [Mn]12([Cl][Mn]([Cl]1)(Cl)(Cl)([Cl]2)Cl)(Cl)(Cl)Cl.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1.OCC
• Title of publication: Thermoinduced Structural-Transformation and Thermochromic Luminescence in Organic Manganese Chloride Crystals
• Authors of publication: Sun, Meng-En; Li, Yao; Dong, Xi-Yan; Zang, Shuang-Quan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.0363 ± 0.0006 Å
• b: 20.0218 ± 0.0013 Å
• c: 21.2177 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3838.8 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No