Information card for entry 1559651

Structure parameters

• Formula: C40 H41 Fe N13 O14
• Calculated formula: C40 H41 Fe N13 O14
• SMILES: [Fe]1234([n]5[nH]ccc5c5[n]1c(ccc5)c1[n]2[nH]cc1)[n]1[nH]ccc1c1[n]3c(ccc1)c1[n]4[nH]cc1.[O-]C(=O)c1ccn(=O)cc1.O=C(O)c1ccn(=O)cc1.[O-]C(=O)c1ccn(=O)cc1.O.O.O.O.O
• Title of publication: Interplay between spin crossover and proton migration along short strong hydrogen bonds.
• Authors of publication: Jornet-Mollá, Verónica; Giménez-Saiz, Carlos; Cañadillas-Delgado, Laura; Yufit, Dmitry S.; Howard, Judith A. K.; Romero, Francisco M.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1038 - 1053
• a: 13.5877 ± 0.0003 Å
• b: 18.7535 ± 0.0005 Å
• c: 19.6264 ± 0.0005 Å
• α: 64.662 ± 0.002°
• β: 71.098 ± 0.002°
• γ: 71.086 ± 0.002°
• Cell volume: 4174.4 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.4551 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No