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Information card for entry 4109172
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Coordinates | 4109172.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TMC |
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Formula | C28 H37 N3 |
Calculated formula | C28 H36.079 N3 |
Title of publication | Ultralarge Hyperpolarizability Twisted π-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies |
Authors of publication | Hu Kang; Antonio Facchetti; Hua Jiang; Elena Cariati; Stefania Righetto; Renato Ugo; Cristiano Zuccaccia; Alceo Macchioni; Charlotte L. Stern; Zhifu Liu; Seng-Tiong Ho; Eric C. Brown; Mark A. Ratner; Tobin J. Marks |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 3267 - 3286 |
a | 15.6106 ± 0.0016 Å |
b | 16.1279 ± 0.0017 Å |
c | 19.714 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4963.3 ± 0.9 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1674 |
Residual factor for significantly intense reflections | 0.0865 |
Weighted residual factors for significantly intense reflections | 0.2419 |
Weighted residual factors for all reflections included in the refinement | 0.31 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4109172.cif |
178837 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91. |
4109172.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109172.cif |
57927 | 2012-05-23 | cif/ Adding structures of 4109172 via cif-deposit CGI script. |
4109172.cif |
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Users of the data should acknowledge the original authors of the
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