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Information card for entry 1502741
Preview
| Coordinates | 1502741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-chloro-(quinolin-3-yl) methanol |
|---|---|
| Formula | C10 H8 Cl N O |
| Calculated formula | C10 H8 Cl N O |
| Title of publication | Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry. |
| Authors of publication | Hathwar, Venkatesha R.; Guru Row, Tayur N. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 51 |
| Pages of publication | 13434 - 13441 |
| a | 7.088 ± 0.002 Å |
| b | 7.22 ± 0.002 Å |
| c | 9.14 ± 0.002 Å |
| α | 92.55 ± 0.02° |
| β | 106.95 ± 0.01° |
| γ | 110.32 ± 0.02° |
| Cell volume | 414 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0168 |
| Residual factor for significantly intense reflections | 0.0109 |
| Weighted residual factors for all reflections included in the refinement | 0.0299 |
| RFsqd | 0.0168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502741.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502741.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502741.cif |
| 36688 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502741 via cif-deposit CGI script. |
1502741.cif |
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Users of the data should acknowledge the original authors of the
structural data.