Information card for entry 2229043

Structure parameters

• Chemical name: Bis(tetraphenylphosphonium) tetracyanidonitridochromate(V) dihydrate
• Formula: C52 H44 Cr N5 O2 P2
• Calculated formula: C52 H44 Cr N5 O2 P2
• SMILES: [Cr](#N)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
• Title of publication: Bis(tetraphenylphosphonium) tetracyanidonitridochromate(V) dihydrate
• Authors of publication: Schau-Magnussen, Magnus; Bendix, Jesper
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m227 - m228
• a: 11.996 ± 0.005 Å
• b: 12.387 ± 0.005 Å
• c: 16.721 ± 0.004 Å
• α: 98.34 ± 0.03°
• β: 110.01 ± 0.02°
• γ: 90.52 ± 0.04°
• Cell volume: 2305.4 ± 1.5 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0585
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No