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Information card for entry 1518821
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Coordinates | 1518821.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | endo- [AuIII(Cfl^N^C)R]n |
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Chemical name | 3-endo |
Formula | C65 H80 Au N O |
Calculated formula | C65 H80 Au N O |
SMILES | [Au]12(c3c(c4[n]1c(cc(c4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccc4c5ccccc5C(c4c21)(CCCCCC)CCCCCC)cccc3)C#Cc1ccc(OC)cc1.CCCCCC |
Title of publication | Theoretical studies on the photophysical properties of luminescent pincer gold(iii) arylacetylide complexes: the role of π-conjugation at the C-deprotonated [C^N^C] ligand |
Authors of publication | Ming Tong, Glenna So; Chan, Kaai Tung; Chang, Xiaoyong; Che, Chi-Ming |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
Journal volume | 6 |
Journal issue | 5 |
Pages of publication | 3026 |
a | 11.6132 ± 0.0009 Å |
b | 14.7425 ± 0.0011 Å |
c | 16.9669 ± 0.0013 Å |
α | 87.393 ± 0.003° |
β | 71.112 ± 0.003° |
γ | 80.062 ± 0.003° |
Cell volume | 2707 ± 0.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0426 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1049 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518821.cif |
138490 | 2015-06-07 | cif/ Updating files of 1518821 Original log message: Adding full bibliography for 1518821.cif. |
1518821.cif |
133799 | 2015-03-11 | cif/ Adding structures of 1518821 via cif-deposit CGI script. |
1518821.cif |
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Users of the data should acknowledge the original authors of the
structural data.