Information card for entry 2214220

Structure parameters

• Chemical name: Tetrakis(2,2':6',2''-terpyridinium) hexabromidorhenate(IV) bis[aquatetrabromidooxidorhenate(V)] tetrabromide dihydrate
• Formula: C60 H60 Br18 N12 O6 Re3
• Calculated formula: C60 H60 Br18 N12 O6 Re3
• SMILES: c1(c2cccc(n2)c2[nH+]cccc2)[nH+]cccc1.[nH+]1ccccc1c1nc(ccc1)c1[nH+]cccc1.O=[Re](Br)(Br)(Br)([OH2])Br.Br[Re](Br)(Br)(Br)([Br-])[Br-].[Br-].[Br-].O.c1cccc(c2cccc(n2)c2[nH+]cccc2)[nH+]1.[nH+]1ccccc1c1nc(ccc1)c1[nH+]cccc1.[OH2][Re](=O)(Br)(Br)(Br)Br.[Br-].[Br-].O
• Title of publication: Tetrakis(2,2':6',2''-terpyridinium) hexabromidorhenate(IV) bis[aquatetrabromidooxidorhenate(V)] tetrabromide dihydrate
• Authors of publication: Kochel, Andrzej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1968 - m1968
• a: 10.3458 ± 0.0006 Å
• b: 10.3563 ± 0.0006 Å
• c: 19.0582 ± 0.0014 Å
• α: 81.361 ± 0.006°
• β: 79.041 ± 0.006°
• γ: 79.987 ± 0.005°
• Cell volume: 1959.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes