Information card for entry 2105703

Structure parameters

• Chemical name: 2,6-dibromo-1-chloro-4-fluorobenzene
• Formula: C6 H2 Br2 Cl F
• Calculated formula: C6 H2 Br2 Cl F
• SMILES: Fc1cc(Br)c(c(c1)Br)Cl
• Title of publication: Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test
• Authors of publication: Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd
• Journal of publication: Acta Crystallographica Section B Structural Science
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 107 - 125
• a: 3.8943 ± 0.0005 Å
• b: 13.5109 ± 0.0017 Å
• c: 14.4296 ± 0.0017 Å
• α: 90°
• β: 93.636 ± 0.002°
• γ: 90°
• Cell volume: 757.69 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No