Information card for entry 7100701

Structure parameters

• Common name: pentafluorophenol
• Formula: C6 H F5 O
• Calculated formula: C6 H F5 O
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)O
• Title of publication: Synthon evolution and unit cell evolution during crystallisation. A study of symmetry-independent molecules (Z?>1) in crystals of some hydroxy compounds
• Authors of publication: Gautam Desiraju; Rahul Banerjee; Roland Boese; Dinabandhu Das; Judith A. K. Howard; Raju Mondal
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 13.073 ± 0.003 Å
• b: 4.9295 ± 0.001 Å
• c: 10.163 ± 0.002 Å
• α: 90°
• β: 107.31 ± 0.03°
• γ: 90°
• Cell volume: 625.2 ± 0.2 ų
• Cell temperature: 269 ± 2 K
• Ambient diffraction temperature: 269 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No