Information card for entry 4347179

Structure parameters

• Formula: C44 H42 Fe2 N10 S4
• Calculated formula: C44 H42 Fe2 N10 S4
• SMILES: c1cccc2C[S]3Cc4[n]5[Fe]673([n]12)[n]1ccccc1C[S]7Cc1[n]6[n]2c(n1c1ccccc1)C[S]1Cc3[n](cccc3)[Fe]3621[n]1ccccc1C[S]6Cc(n4c1ccccc1)[n]53
• Title of publication: Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes: Access to [HS-HS], [HS-LS], and [LS-LS] States.
• Authors of publication: Hogue, Ross W.; Feltham, Humphrey L. C.; Miller, Reece G.; Brooker, Sally
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4152 - 4165
• a: 15.8987 ± 0.0002 Å
• b: 27.4992 ± 0.0004 Å
• c: 14.3082 ± 0.0002 Å
• α: 90°
• β: 108.921 ± 0.0018°
• γ: 90°
• Cell volume: 5917.55 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No