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Information card for entry 1502741
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Coordinates | 1502741.cif |
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Original paper (by DOI) | HTML |
Common name | 2-chloro-(quinolin-3-yl) methanol |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1502741.html
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structural data.