Information card for entry 2011108

Structure parameters

• Chemical name: μ-oxo-bis{oxo{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato} rhenium(V)} hydrate (1:2)
• Formula: C34 H36 N4 O9 Re2
• Calculated formula: C34 H36 N4 O9 Re2
• SMILES: c12ccccc1C=[N]1CCC[N]3=Cc4ccccc4O[Re]13(O2)(=O)O[Re]123([N](=Cc4c(cccc4)O2)CCC[N]1=Cc1ccccc1O3)=O.O.O
• Title of publication: Polymorphs and pseudo-polymorphs of μ-oxo-bis{[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diamine]oxorhenium(V)}
• Authors of publication: Kooijman, Huub; Bommel, Kjeld J. C. van; Verboom, Willem; Reinhoudt, David N.; Kroon, Jan; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 749 - 757
• a: 10.1085 ± 0.0008 Å
• b: 11.2053 ± 0.0008 Å
• c: 14.0447 ± 0.0007 Å
• α: 90°
• β: 91.367 ± 0.005°
• γ: 90°
• Cell volume: 1590.37 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes