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Information card for entry 7232751
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| Coordinates | 7232751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | furfural |
|---|---|
| Chemical name | furan-2-carbaldehyde |
| Formula | C5 H4 O2 |
| Calculated formula | C5 H4 O2 |
| Title of publication | In situ cryocrystallization and solid-state structures of furfural and some derivatives |
| Authors of publication | Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 21 |
| Pages of publication | 3295 |
| a | 7.9261 ± 0.0019 Å |
| b | 11.402 ± 0.003 Å |
| c | 15.557 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1405.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223690 (current) | 2019-11-07 | cif/ Updating files of 7232751, 7232752, 7232753, 7232754 Original log message: Adding full bibliography for 7232751--7232754.cif. |
7232751.cif |
| 215024 | 2019-05-10 | cif/ Adding structures of 7232751, 7232752, 7232753, 7232754 via cif-deposit CGI script. |
7232751.cif |
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Users of the data should acknowledge the original authors of the
structural data.