Crystallography Open Database

Information card for entry 1514368

Preview

Structure parameters

Formula	C51 H48 O6 Si2
Calculated formula	C51 H48 O6 Si2
SMILES	C(c1c(=O)oc2ccccc2c1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)c1c(=O)oc2ccccc2c1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	O-tert-butyldiphenylsilyl coumarin and dicoumarol: a case toward selective sensing of F- ions in organic and aqueous environments.
Authors of publication	Ghosh, Kumaresh; Kar, Debasis; Fröhlich, Roland; Chattopadhyay, Asoke P.; Samadder, Asmita; Khuda-Bukhsh, Anisur Rahman
Journal of publication	The Analyst
Year of publication	2013
Journal volume	138
Journal issue	10
Pages of publication	3038 - 3045
a	16.849 ± 0.0006 Å
b	17.6362 ± 0.0006 Å
c	15.7254 ± 0.0006 Å
α	90°
β	114.22 ± 0.002°
γ	90°
Cell volume	4261.5 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514368.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.	1514368.cif
109992	2014-04-18	cif/ Adding structures of 1514368 via cif-deposit CGI script.	1514368.cif