Information card for entry 1575017

Structure parameters

• Formula: C78 H72 Cl4 Mn2 O6 P6
• Calculated formula: C78 H72 Cl4 Mn2 O6 P6
• Title of publication: Photoluminescent, dielectric, and magnetic responsivity to the humidity variation in SHG-active pyroelectric manganese(ii)-based molecular material
• Authors of publication: Hoffman, Aleksander; Zychowicz, Mikolaj; Wang, Junhao; Matsuura, Keisuke; Kagawa, Fumitaka; Rzepiela, Jan; Heczko, Michal; Baś, Sebastian; Tokoro, Hiroko; Ohkoshi, Shin-ichi; Chorazy, Szymon
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 8979 - 8997
• a: 11.4017 ± 0.0007 Å
• b: 27.3917 ± 0.0017 Å
• c: 25.2074 ± 0.0016 Å
• α: 90°
• β: 99.877 ± 0.002°
• γ: 90°
• Cell volume: 7755.9 ± 0.8 ų
• Cell temperature: 330 ± 2 K
• Ambient diffraction temperature: 330 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No