Information card for entry 1544108

Structure parameters

• Chemical name: bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)
• Formula: C38 H28 Fe N10 S2
• Calculated formula: C38 H28 Fe N10 S2
• SMILES: [Fe]12([n]3c(C=[N]1c1ccc(cc1)/N=N/c1ccccc1)cccc3)([N](c1ccc(cc1)/N=N/c1ccccc1)=Cc1[n]2cccc1)(N=C=S)N=C=S
• Title of publication: Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
• Authors of publication: Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 28307 - 28315
• a: 15.0068 ± 0.0009 Å
• b: 14.35 ± 0.0012 Å
• c: 16.6364 ± 0.0014 Å
• α: 90°
• β: 92.859 ± 0.005°
• γ: 90°
• Cell volume: 3578.1 ± 0.5 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No