Information card for entry 2105702

Structure parameters

• Formula: C3 H4 O
• Calculated formula: C3 H4 O
• SMILES: C=CC=O
• 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: 6.97 ± 0.003 Å
• b: 9.514 ± 0.005 Å
• c: 9.752 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 646.7 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No