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Information card for entry 4508031
Preview
| Coordinates | 4508031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C9-260-alpha-polymorph |
|---|---|
| Chemical name | Heptane-1,7-dicarboxylic acid |
| Formula | C9 H16 O4 |
| Calculated formula | C9 H16 O4 |
| SMILES | O=C(O)CCCCCCCC(=O)O |
| Title of publication | Thermal Expansion in Alkane Diacids—Another Property Showing Alternation in an Odd–Even Series |
| Authors of publication | Bhattacharya, Suman; Saraswatula, Viswanadha G.; Saha, Binoy K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 3651 |
| a | 5.5902 ± 0.0004 Å |
| b | 9.5563 ± 0.0009 Å |
| c | 19.0914 ± 0.0014 Å |
| α | 90° |
| β | 97.704 ± 0.007° |
| γ | 90° |
| Cell volume | 1010.69 ± 0.14 Å3 |
| Cell temperature | 260 ± 2 K |
| Ambient diffraction temperature | 260 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1138 |
| Residual factor for significantly intense reflections | 0.0936 |
| Weighted residual factors for significantly intense reflections | 0.3371 |
| Weighted residual factors for all reflections included in the refinement | 0.3498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.243 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508031.cif |
| 179616 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/80. |
4508031.cif |
| 87780 | 2013-08-27 | cif/ Adding structures of 4507987, 4507988, 4507989, 4507990, 4507991, 4507992, 4507993, 4507994, 4507995, 4507996, 4507997, 4507998, 4507999, 4508000, 4508001, 4508002, 4508003, 4508004, 4508005, 4508006, 4508007, 4508008, 4508009, 4508010, 4508011, 4508012, 4508013, 4508014, 4508015, 4508016, 4508017, 4508018, 4508019, 4508020, 4508021, 4508022, 4508023, 4508024, 4508025, 4508026, 4508027, 4508028, 4508029, 4508030, 4508031, 4508032, 4508033, 4508034, 4508035, 4508036, 4508037, 4508038 via cif-deposit CGI script. |
4508031.cif |
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Users of the data should acknowledge the original authors of the
structural data.