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Information card for entry 7227260
Preview
Coordinates | 7227260.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H7 Br O |
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Calculated formula | C7 H7 Br O |
SMILES | Brc1ccc(cc1)CO |
Title of publication | How similar is similar? Exploring the binary and ternary solid solution landscapes of p-methyl/chloro/bromo-benzyl alcohols |
Authors of publication | Romasanta, A. K. S.; Braga, D.; Duarte, M. T.; Grepioni, F. |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 4 |
Pages of publication | 653 |
a | 6.0614 ± 0.0005 Å |
b | 4.9572 ± 0.0004 Å |
c | 12.1601 ± 0.001 Å |
α | 90° |
β | 102.523 ± 0.008° |
γ | 90° |
Cell volume | 356.69 ± 0.05 Å3 |
Cell temperature | 295 K |
Ambient diffraction temperature | 295 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0623 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.1061 |
Weighted residual factors for all reflections included in the refinement | 0.1165 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
191558 (current) | 2017-02-04 | cif/ Updating files of 7227260, 7227261, 7227262 Original log message: Adding full bibliography for 7227260--7227262.cif. |
7227260.cif |
189111 | 2016-12-14 | cif/ Adding structures of 7227260, 7227261, 7227262 via cif-deposit CGI script. |
7227260.cif |
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Users of the data should acknowledge the original authors of the
structural data.