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Information card for entry 2240417
Preview
Coordinates | 2240417.cif |
---|---|
Structure factors | 2240417.hkl |
Original IUCr paper | HTML |
Chemical name | 3,9-Bis(2,6-difluorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane |
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Formula | C19 H16 F4 O4 |
Calculated formula | C19 H16 F4 O4 |
SMILES | C12(COC(c3c(cccc3F)F)OC1)COC(OC2)c1c(cccc1F)F |
Title of publication | Crystal structure of <i>rac</i>-3,9-bis(2,6-difluorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane |
Authors of publication | Chen, Liang; Li, Zhengyi; Jin, Linlin; Sun, Xiaoqiang; Wang, Zhiming |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 2 |
Pages of publication | o127 - o128 |
a | 28.96 ± 0.005 Å |
b | 5.5627 ± 0.0011 Å |
c | 11.205 ± 0.002 Å |
α | 90° |
β | 95.442 ± 0.004° |
γ | 90° |
Cell volume | 1796.9 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0554 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.1423 |
Weighted residual factors for all reflections included in the refinement | 0.1483 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240417.cif 2240417.hkl |
181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240417.cif 2240417.hkl |
176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240417.cif 2240417.hkl |
130104 | 2015-01-25 | cif/ hkl/ Adding structures of 2240417 via cif-deposit CGI script. |
2240417.cif 2240417.hkl |
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Users of the data should acknowledge the original authors of the
structural data.