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Information card for entry 7217201
Preview
| Coordinates | 7217201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H72 Cl0 Mo2 N2 O8 |
|---|---|
| Calculated formula | C68 H72 Mo2 N2 O8 |
| SMILES | O=[Mo]1234[n]5c(cccc5c5cc6c(c(c7c8c(cc9c7cccc9)c7cccc9[C@]%10([C@@]%11(CC[C@H](C%10(C)C)C%11)C)O[Mo]([n]79)(O1)(O2)(=O)O8)c5O4)cccc6)[C@]1([C@]2(C[C@@H](C1(C)C)CC2)C)O3.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)C)C |
| Title of publication | The crystallographic observation of mesitylene‒mesitylene and mesitylene‒CH2Cl2‒mesitylene adducts trapped in an irregular cavity |
| Authors of publication | Chen, Yu; Ma, Li; Bian, Zheng; Jin, Rizhe; Kang, Chuanqing; Li, Zongjun; Gao, Xiang; Han, Fushe; Qiu, Xuepeng; Gao, Lianxun |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 37 |
| Pages of publication | 8652 |
| a | 15.7215 ± 0.0016 Å |
| b | 12.0839 ± 0.0012 Å |
| c | 16.2077 ± 0.0017 Å |
| α | 90° |
| β | 106.856 ± 0.002° |
| γ | 90° |
| Cell volume | 2946.8 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180503 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72. |
7217201.cif |
| 123423 | 2014-09-08 | cif/ Updating files of 7217201, 7217202 Original log message: Adding full bibliography for 7217201--7217202.cif. |
7217201.cif |
| 120762 | 2014-07-25 | cif/ Adding structures of 7217201, 7217202 via cif-deposit CGI script. |
7217201.cif |
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