Information card for entry 7037052

Structure parameters

• Formula: C36 H26 Fe N28
• Calculated formula: C36 H26 Fe N28
• SMILES: c1([nH]nnn1)c1cccc(n1)n1cccn1.n12[n]([Fe]345(n6c(c7cccc1[n]37)nnn6)n1c(c3cccc([n]43)n3ccc[n]53)nnn1)ccc2.c1(c2cccc(n2)n2cccn2)[nH]nnn1
• Title of publication: Surface induces different crystal structures in a room temperature switchable spin crossover compound.
• Authors of publication: Gentili, Denis; Liscio, Fabiola; Demitri, Nicola; Schäfer, Bernhard; Borgatti, Francesco; Torelli, Piero; Gobaut, Benoit; Panaccione, Giancarlo; Rossi, Giorgio; Degli Esposti, Alessandra; Gazzano, Massimo; Milita, Silvia; Bergenti, Ilaria; Ruani, Giampiero; Šalitroš, Ivan; Ruben, Mario; Cavallini, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 134 - 143
• a: 16.407 ± 0.003 Å
• b: 9.768 ± 0.002 Å
• c: 23.226 ± 0.005 Å
• α: 90°
• β: 90.32 ± 0.03°
• γ: 90°
• Cell volume: 3722.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 2/c 1 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No