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Information card for entry 2241324
Preview
Coordinates | 2241324.cif |
---|---|
Structure factors | 2241324.hkl |
Original IUCr paper | HTML |
Chemical name | 1,2-Bis(iodomethyl)benzene |
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Formula | C8 H8 I2 |
Calculated formula | C8 H8 I2 |
SMILES | c1(ccccc1CI)CI |
Title of publication | Crystal structures of two bis(iodomethyl)benzene derivatives: similarities and differences in the crystal packing |
Authors of publication | McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | 1505 - 1509 |
a | 14.5485 ± 0.0005 Å |
b | 8.0461 ± 0.0003 Å |
c | 8.0582 ± 0.0003 Å |
α | 90° |
β | 101.637 ± 0.002° |
γ | 90° |
Cell volume | 923.89 ± 0.06 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0204 |
Residual factor for significantly intense reflections | 0.0183 |
Weighted residual factors for significantly intense reflections | 0.0438 |
Weighted residual factors for all reflections included in the refinement | 0.0444 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241324.cif 2241324.hkl |
170403 | 2015-11-19 | cif/ hkl/ Adding structures of 2241324, 2241325 via cif-deposit CGI script. |
2241324.cif 2241324.hkl |
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Users of the data should acknowledge the original authors of the
structural data.