Crystallography Open Database

Information card for entry 1516244

Preview

Coordinates	1516244.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C29 H28 O Si
Calculated formula	C29 H28 O Si
SMILES	[Si](C(c1ccc(cc1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C
Title of publication	Triplet- vs. singlet-state imposed photochemistry. The role of substituent effects on the photo-Fries and photodissociation reaction of triphenylmethyl silanes.
Authors of publication	Zarkadis, Antonios K.; Georgakilas, Vassilios; Perdikomatis, Gerasimos P.; Trifonov, Anton; Gurzadyan, Gagik G.; Skoulika, Stavroula; Siskos, Michael G.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2005
Journal volume	4
Journal issue	6
Pages of publication	469 - 480
a	17.088 ± 0.002 Å
b	10.053 ± 0.003 Å
c	13.654 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2345.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516244.cif
176729	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.	1516244.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1516244.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	1516244.cif
114366	2014-05-23	cif/ Adding structures of 1516243, 1516244 via cif-deposit CGI script.	1516244.cif