Information card for entry 1565754

Structure parameters

• Formula: C30 H40 Br2 N20 Re6 S8
• Calculated formula: C30 H40 Br2 N20 Re6 S8
• SMILES: [S]12[Re]345678([S]9[Re]%10%11%12%13%145([S]5[Re]%15%1614%11([S]3%10)([n]1ccc[nH]1)[S]1[Re]34%10%135%15([S]%12[Re]5%1179%144([S]6[Re]28%161%10%11([S]35)[n]1ccc[nH]1)[n]1ccc[nH]1)[n]1ccc[nH]1)[n]1ccc[nH]1)[n]1ccc[nH]1.[Br-].c1ccn[nH]1.c1n[nH]cc1.[Br-].c1ccn[nH]1.c1ccn[nH]1
• 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: 11.0255 ± 0.0002 Å
• b: 11.1869 ± 0.0002 Å
• c: 11.5437 ± 0.0002 Å
• α: 74.37 ± 0.001°
• β: 68.65 ± 0.001°
• γ: 88.99 ± 0.001°
• Cell volume: 1271.92 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No