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Information card for entry 4115007
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Coordinates | 4115007.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Indene 3c |
---|---|
Formula | C22 H12 F8 N2 |
Calculated formula | C22 H12 F8 N2 |
SMILES | c1c(c(cc2c1C(=C(C2)c1c(c(F)nc(c1F)F)F)Cc1c(c(F)nc(c1F)F)F)C)C |
Title of publication | C1-C5 Photochemical Cyclization of Enediynes |
Authors of publication | Igor V. Alabugin; Serguei V. Kovalenko |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 9052 - 9053 |
a | 22.133 ± 0.003 Å |
b | 8.1435 ± 0.0012 Å |
c | 22.136 ± 0.003 Å |
α | 90° |
β | 107.488 ± 0.003° |
γ | 90° |
Cell volume | 3805.4 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | I 1 2 1 |
Hall space group symbol | I 2y |
Residual factor for all reflections | 0.097 |
Residual factor for significantly intense reflections | 0.0551 |
Weighted residual factors for significantly intense reflections | 0.1134 |
Weighted residual factors for all reflections included in the refinement | 0.1314 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178921 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50. |
4115007.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115007.cif |
68393 | 2012-10-26 | cif/ Adding structures of 4115007 via cif-deposit CGI script. |
4115007.cif |
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Users of the data should acknowledge the original authors of the
structural data.