Information card for entry 4342163

Structure parameters

• Formula: C39 H22 Br2 Cl2 Fe N4 Ni O2 S10
• Calculated formula: C39 H22 Br2 Cl2 Fe N4 Ni O2 S10
• SMILES: [Fe]1234(Oc5ccc(Br)cc5C=[N]1c1cccc5c1[n]2ccc5)Oc1ccc(Br)cc1C=[N]3c1cccc2c1[n]4ccc2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.C(Cl)Cl
• Title of publication: Thermal Hysteresis in a Spin-Crossover Fe(III) Quinolylsalicylaldimine Complex, Fe(III)(5-Br-qsal)2Ni(dmit)2·solv: Solvent Effects.
• Authors of publication: Vieira, Bruno J. C.; Dias, João C; Santos, Isabel C.; Pereira, Laura C. J.; da Gama, Vasco; Waerenborgh, João C
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1354 - 1362
• a: 23.5829 ± 0.0006 Å
• b: 13.1228 ± 0.0004 Å
• c: 30.5846 ± 0.0009 Å
• α: 90°
• β: 109.463 ± 0.001°
• γ: 90°
• Cell volume: 8924.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No