Information card for entry 1565756

Structure parameters

• Formula: C18 H24 Cl2 N12 Re6 Se8
• Calculated formula: C18 H24 Cl2 N12 Re6 Se8
• SMILES: [Re]1234567([Se]8[Re]9%10%11%12%131([Se]1[Re]%14%15%16%17%189([Se]9[Re]%19%20%212%14([Se]3[Re]48%101%159%19[n]1[nH]ccc1)([Re]6%12%16([Se]5%11)([Se]%13%17)([Se]%18%20)([Se]7%21)[n]1[nH]ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1.[Cl-].[Cl-]
• Title of publication: Synthesis and luminescence properties of apically homoleptic octahedral rhenium clusters with pyrazole and 3,5-dimethylpyrazole
• Authors of publication: Konovalov, Dmitriy I.; Ivanov, Anton A.; Vorotnikov, Yuri A.; Brylev, Konstantin A.; Eltsov, Ilia V.; Kuratieva, Natalia V.; Kitamura, Noboru; Mironov, Yuri V.; Shestopalov, Michael A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119128
• a: 11.1562 ± 0.0013 Å
• b: 16.637 ± 0.002 Å
• c: 20.729 ± 0.003 Å
• α: 90°
• β: 99.722 ± 0.004°
• γ: 90°
• Cell volume: 3792.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No