Information card for entry 7246625

Structure parameters

• Formula: C44 H32 F12 Fe N10 O12 S4
• Calculated formula: C44 H32 F12 Fe N10 O12 S4
• Title of publication: Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement.
• Authors of publication: Nakanishi, Takumi; Hori, Yuta; Shigeta, Yasuteru; Sato, Hiroyasu; Wu, Shu-Qi; Kiyanagi, Ryoji; Munakata, Koji; Ohhara, Takashi; Sato, Osamu
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 12394 - 12400
• a: 17.84431 ± 0.00005 Å
• b: 18.07445 ± 0.00013 Å
• c: 18.68645 ± 0.00007 Å
• α: 90°
• β: 119.136 ± 0.0002°
• γ: 90°
• Cell volume: 5264.28 ± 0.05 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 K
• Number of distinct elements: 7
• 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: 0.2435
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No