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Information card for entry 7205794
Preview
Coordinates | 7205794.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H16 B Br N6 O |
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Calculated formula | C30 H16 B Br N6 O |
SMILES | Brc1ccc(O[B]23n4c5N=c6[n]3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)cc1 |
Title of publication | A role for π‒Br interactions in the solid-state molecular packing of para-halo-phenoxy-boronsubphthalocyanines |
Authors of publication | Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 11 |
Pages of publication | 3653 |
a | 10.1389 ± 0.0004 Å |
b | 11.0056 ± 0.0004 Å |
c | 11.6749 ± 0.0005 Å |
α | 86.929 ± 0.002° |
β | 78.811 ± 0.002° |
γ | 68.01 ± 0.0019° |
Cell volume | 1184.74 ± 0.08 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0659 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.0906 |
Weighted residual factors for all reflections included in the refinement | 0.1009 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180388 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205794.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205794.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205794.cif |
21012 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205791, 7205792, 7205793, 7205794 via cif-deposit CGI script. |
7205794.cif |
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Users of the data should acknowledge the original authors of the
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