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Information card for entry 4024134
Preview
Coordinates | 4024134.cif |
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Original paper (by DOI) | HTML |
Formula | C78 H90 N4 S2 |
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Calculated formula | C78 H90 N4 S2 |
SMILES | N(c1ccc(C#Cc2cc(c(cc2/C=C/c2ccc3N(c4c(Sc3c2)cccc4)CCCCCC)C#Cc2ccc(N(CCCC)CCCC)cc2)/C=C/c2ccc3N(c4c(Sc3c2)cccc4)CCCCCC)cc1)(CCCC)CCCC |
Title of publication | Phenothiazine Cruciforms: Synthesis and Metallochromic Properties |
Authors of publication | Martina Hauck; Jan Schönhaber; Anthony J. Zucchero; Kenneth I. Hardcastle; Thomas J. J. Müller; Uwe H. F. Bunz |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 6714 - 6725 |
a | 9.0593 ± 0.0009 Å |
b | 12.9316 ± 0.0013 Å |
c | 15.2798 ± 0.0015 Å |
α | 113.073 ± 0.002° |
β | 95.164 ± 0.002° |
γ | 98.212 ± 0.002° |
Cell volume | 1608.9 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0926 |
Residual factor for significantly intense reflections | 0.0712 |
Weighted residual factors for significantly intense reflections | 0.1704 |
Weighted residual factors for all reflections included in the refinement | 0.1837 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4024134.html
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