Information card for entry 8101428

Structure parameters

• Formula: C8 H8 N Na O
• Calculated formula: C8 H8 N Na O
• SMILES: [Na+].[O-]c1ccccc1.N#CC
• Title of publication: Crystal structure of sodium phenolate‒acetonitrile (1/1), NaOC~6~H~5~ · CH~3~CN
• Authors of publication: Czado, Wolfgang; Müller, Ulrich
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 63 - 64
• a: 14.024 ± 0.005 Å
• b: 14.024 ± 0.005 Å
• c: 16.785 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3301 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0768
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No