Information card for entry 4349956

Structure parameters

• Formula: C90 H92 Na4 O16 P6 Re6 Se8
• Calculated formula: C90 H92 Na4 O16 P6 Re6 Se8
• SMILES: [P]([Re]1234567[Re]89%10%11%12%13([P](CCC(=O)[O-])(c%14ccccc%14)c%14ccccc%14)[Re]%14%15%16%171([P](CCC(=O)[O-])(c1ccccc1)c1ccccc1)([Se]9[Re]19%18%19%11%14([P](CCC(=O)[O-])(c%11ccccc%11)c%11ccccc%11)[Re]%11%144%15([P](CCC(=O)[O-])(c4ccccc4)c4ccccc4)([Re]5%121([Se]28)([P](CCC(=O)[O-])(c1ccccc1)c1ccccc1)([Se]6%11)([Se]%13%18)[Se]%19%14)([Se]%169)[Se]7%17)[Se]3%10)(CCC(=O)[O-])(c1ccccc1)c1ccccc1.O.O.[Na+].[Na+].[Na+].[Na+].O.O
• Title of publication: Water-soluble Re6-clusters with aromatic phosphine ligands ‒ from synthesis to potential biomedical applications
• Authors of publication: Ivanov, Anton A.; Konovalov, Dmitry I.; Pozmogova, Tatiana N.; Solovieva, Anastasiya O.; Melnikov, Anatoly R.; Brylev, Konstantin A.; Kuratieva, Natalia V.; Yanshole, Vadim V.; Kirakci, Kaplan; Lang, Kamil; Cheltygmasheva, Svetlana N.; Kitamura, Noboru; Shestopalova, Lidiya V.; Mironov, Yuri V.; Shestopalov, Michael A.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 882
• a: 14.1316 ± 0.0015 Å
• b: 14.6796 ± 0.0015 Å
• c: 14.8908 ± 0.0015 Å
• α: 60.961 ± 0.003°
• β: 78.277 ± 0.003°
• γ: 63.097 ± 0.003°
• Cell volume: 2407.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No