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Information card for entry 4114772
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4114772.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H32 Cl2 Cr O5 |
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Calculated formula | C30 H32 Cl2 Cr O5 |
SMILES | [Cr]12345(C#[O])([c]6([cH]4[cH]3[c]5([c]2([cH]16)C(O)(c1ccccc1)c1ccccc1)C(OC)C)C(C)(C)C)(C#[O])C#[O].ClCCl |
Title of publication | Intermolecular Interactions in (Arene)chromium Carbonyl Compounds: Prediction of Chiral Crystal Packing from Racemate Structure |
Authors of publication | Susan E. Gibson; Hasim Ibrahim; Jonathan W. Steed |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 5109 - 5116 |
a | 27.4425 ± 0.0006 Å |
b | 13.8076 ± 0.0002 Å |
c | 15.2781 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5789.1 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0908 |
Residual factor for significantly intense reflections | 0.0598 |
Weighted residual factors for significantly intense reflections | 0.1031 |
Weighted residual factors for all reflections included in the refinement | 0.1131 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/4114772.html
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Users of the data should acknowledge the original authors of the
structural data.