Information card for entry 7246626

Structure parameters

• Formula: C44 H32 F12 Fe N10 O12 S4
• Calculated formula: C44 H32 F12 Fe N10 O12 S4
• SMILES: [Fe]1234(OC(=N[N]3=C(c3[n]4cccc3)c3[nH+]cccc3)c3cc(OC)ccc3)[O]=C(N[N]1=C(c1[n]2cccc1)c1ncccc1)c1cc(OC)ccc1.S1(=O)([O-])=NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.S1(=O)([O-])=NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• 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: 17.09 ± 0.003 Å
• b: 17.886 ± 0.002 Å
• c: 18.179 ± 0.003 Å
• α: 90°
• β: 117.147 ± 0.01°
• γ: 90°
• Cell volume: 4944.7 ± 1.4 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 2 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: 0.14
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No