Information card for entry 1101143

Structure parameters

• Formula: C20 H17 Fe N S
• Calculated formula: C20 H17 Fe N S
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23c1cc(SC)c(c2CCc12)C#N
• a: 7.721 ± 0.001 Å
• b: 25.495 ± 0.003 Å
• c: 8.566 ± 0.001 Å
• α: 90°
• β: 96.12 ± 0.01°
• γ: 90°
• Cell volume: 1676.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No