Information card for entry 7022934

Structure parameters

• Formula: C54 H40 Cl4 Fe N14 O4 S2
• Calculated formula: C54 H40 Cl4 Fe N14 O4 S2
• SMILES: C(=N[Fe]12([n]3ccccc3N(c3[n]1cccc3)c1nc(nc(n1)Oc1ccccc1)Oc1ccccc1)(N=C=S)[n]1ccccc1N(c1[n]2cccc1)c1nc(nc(n1)Oc1ccccc1)Oc1ccccc1)=S.C(Cl)Cl.C(Cl)Cl
• Title of publication: Influence of supramolecular bonding contacts on the spin crossover behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine ligands.
• Authors of publication: Wannarit, Nanthawat; Roubeau, Olivier; Youngme, Sujittra; Teat, Simon J.; Gamez, Patrick
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7120 - 7130
• a: 10.2386 ± 0.0008 Å
• b: 10.9671 ± 0.0008 Å
• c: 13.2109 ± 0.001 Å
• α: 85.375 ± 0.002°
• β: 79.889 ± 0.002°
• γ: 69.869 ± 0.002°
• Cell volume: 1370.84 ± 0.18 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No