Information card for entry 2100164

Structure parameters

• Formula: C22 H8 I2 O2
• Calculated formula: C22 H8 I2 O2
• SMILES: Ic1cc2c3c4c1cccc4C(=O)c1c3c3c(C2=O)cccc3c(c1)I
• Title of publication: A third blind test of crystal structure prediction
• Authors of publication: Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: 511 - 527
• a: 4.202 ± 0.001 Å
• b: 20.956 ± 0.004 Å
• c: 9.276 ± 0.002 Å
• α: 90°
• β: 100.63 ± 0.03°
• γ: 90°
• Cell volume: 802.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71072 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No