Information card for entry 7061027

Structure parameters

• Formula: C6 H12 Mn0.5 N3 O S2
• Calculated formula: C12 H24 Mn N6 O2 S4
• Title of publication: A hybrid hydrochromic molecular crystal applicable to invisible ink with high reversibility
• Authors of publication: Huang, Yao; Zhang, Tie; Chu, Lu-Lu; Zhang, Yi; Ge, Jia-Zhen; Fu, Da-Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 21006 - 21010
• a: 11.1894 ± 0.0003 Å
• b: 7.3513 ± 0.0001 Å
• c: 13.8269 ± 0.0003 Å
• α: 90°
• β: 111.428 ± 0.003°
• γ: 90°
• Cell volume: 1058.74 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0355
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No