Information card for entry 1565758

Structure parameters

• Formula: C40 H64 Cl2 N16 Re6 Se8
• Calculated formula: C40 H64 Cl2 N16 Re6 Se8
• SMILES: c1(cc([nH][n]1[Re]1234567[Re]89%10%11%12%13([n]%14c(cc(C)[nH]%14)C)[Re]%14%15%16%17%18%19([n]%20c(cc(C)[nH]%20)C)[Re]%20%21%22%231([n]1c(cc(C)[nH]1)C)([Re]28%14([n]1c(cc(C)[nH]1)C)([Se]%16%20)([Se]%11%17)([Se]6%22)[Se]7%13)[Re]39%15([n]1c(cc(C)[nH]1)C)([Se]4%10)([Se]5%21)([Se]%12%18)[Se]%19%23)C)C.c1(cc(C)[nH]n1)C.[Cl-].c1(cc(C)[nH]n1)C.[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: 12.0119 ± 0.0014 Å
• b: 18.418 ± 0.002 Å
• c: 13.5776 ± 0.0016 Å
• α: 90°
• β: 92.312 ± 0.004°
• γ: 90°
• Cell volume: 3001.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No