Information card for entry 2211901

Structure parameters

• Chemical name: Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate
• Formula: C52 H52 N5 O6 P2 Re
• Calculated formula: C52 H52 N5 O6 P2 Re
• SMILES: [Re](C#N)(#N)(C#N)(C#N)(C#N)[OH2].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O
• Title of publication: Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate
• Authors of publication: Mtshali, Thato N.; Purcell, Walter; Visser, Hendrik G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m80 - m82
• a: 15.1335 ± 0.0009 Å
• b: 19.7216 ± 0.0009 Å
• c: 16.7754 ± 0.0009 Å
• α: 90°
• β: 101.576 ± 0.002°
• γ: 90°
• Cell volume: 4904.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes