Information card for entry 1551443

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([C-](C#N)C#N)SC)C#N.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: 9.0646 ± 0.0007 Å
• b: 16.0413 ± 0.0011 Å
• c: 35.656 ± 0.002 Å
• α: 90°
• β: 90.122 ± 0.007°
• γ: 90°
• Cell volume: 5184.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2196
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.2889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No