Information card for entry 4334897

Structure parameters

• Formula: C12 H8 N4 Se
• Calculated formula: C12 H8 N4 Se
• SMILES: [se]1c(nnc1c1ncccc1)c1ncccc1
• Title of publication: Thermal Spin Crossover and LIESST Effect Observed in Complexes [Fe(LCh)2(NCX)2] [LCh= 2,5-Di(2-Pyridyl)-1,3,4-Chalcadiazole; Ch = O, S, Se; X = S, Se, BH3]
• Authors of publication: Julia Klingele; Dominic Kaase; Maximilian Schmucker; Yanhua Lan; Guillaume Chastanet; Jean-François Létard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6000 - 6010
• a: 6.3904 ± 0.0002 Å
• b: 15.6912 ± 0.0004 Å
• c: 11.2513 ± 0.0003 Å
• α: 90°
• β: 101.146 ± 0.001°
• γ: 90°
• Cell volume: 1106.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No