Information card for entry 4342591

Structure parameters

• Formula: C58 H80 Fe N14 O2 S2
• Calculated formula: C58 H80 Fe N14 O2 S2
• SMILES: c1cccc2c3[n](nc(c4ncccc4)n3NC(=O)CCCCCCCCCCCCCCC)[Fe]3([n]12)(N=C=S)([n]1ccccc1c1[n]3nc(c2ccccn2)n1NC(=O)CCCCCCCCCCCCCCC)N=C=S
• Title of publication: "Tail" Tuning of Iron(II) Spin Crossover Temperature by 100 K.
• Authors of publication: Feltham, Humphrey L. C.; Johnson, Chloe; Elliott, Anastasia B. S.; Gordon, Keith C.; Albrecht, Martin; Brooker, Sally
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2902 - 2909
• a: 7.643 ± 0.0002 Å
• b: 10.2671 ± 0.0002 Å
• c: 19.4735 ± 0.0004 Å
• α: 76.0598 ± 0.0018°
• β: 80.953 ± 0.002°
• γ: 81.5397 ± 0.0018°
• Cell volume: 1455.11 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No