Information card for entry 1551444

Structure parameters

• Formula: C54 H33 Fe0.5 N18 O6 S
• Calculated formula: C54 H33 Fe0.5 N18 O6 S
• SMILES: c1[n](ncn1N1C(=O)c2cccc3cccc(C1=O)c23)[Fe]([n]1cn(cn1)N1C(=O)c2cccc3cccc(C1=O)c23)[n]1cn(cn1)N1C(=O)c2cccc3cccc(C1=O)c23.C(#N)C(C#N)=C([C-](C#N)C#N)SC.C(#N)C.C(#N)C
• Title of publication: Interplay between spin-crossover and luminescence in a multifunctional single crystal iron(ii) complex: towards a new generation of molecular sensors
• Authors of publication: Benaicha, Bouabdellah; Van Do, Khanh; Yangui, Aymen; Pittala, Narsimhulu; Lusson, Alain; Sy, Mouhamadou; Bouchez, Guillaume; Fourati, Houcem; Gómez-García, Carlos J.; Triki, Smail; Boukheddaden, Kamel
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.9139 ± 0.0004 Å
• b: 15.9285 ± 0.0009 Å
• c: 35.1158 ± 0.0018 Å
• α: 90°
• β: 90.474 ± 0.005°
• γ: 90°
• Cell volume: 4985.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1757
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No