Information card for entry 4511646

Structure parameters

• Formula: C44 H38 N30 Na6 O19 W2
• Calculated formula: C44 H36 N30 Na6 O19 W2
• SMILES: C(#N)[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.c1cn(=O)ccn1=O.c1cn(ccn1=O)=O.[Na+].O=n1ccn(=O)cc1.[Na+].O=n1ccn(=O)cc1.O=n1ccn(cc1)=O.[Na+].O.[Na+].N#C[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.[Na+].O.O.[Na+].O=n1ccn(=O)cc1.O=n1ccn(=O)cc1.O
• Title of publication: Role of Pyrazine-N,N′-dioxide in [W(CN)8]n−-Based Hybrid Networks: Anion−π Interactions
• Authors of publication: Podgajny, Robert; Pinkowicz, Dawid; Czarnecki, Bernard; Kozieł, Marcin; Chorąży, Szymon; Wis, Magdalena; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4030
• a: 9.55 ± 0.005 Å
• b: 11.309 ± 0.005 Å
• c: 16.008 ± 0.005 Å
• α: 85.285 ± 0.005°
• β: 88.604 ± 0.005°
• γ: 65.217 ± 0.005°
• Cell volume: 1564.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No