Crystallography Open Database

Information card for entry 1545779

Preview

Coordinates	1545779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 O2 Se2
Calculated formula	C19 H14 O2 Se2
SMILES	c1ccccc1[Se]c1c(c(ccc1)[Se]c1ccccc1)C(=O)O
Title of publication	Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones.
Authors of publication	Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2430 - 2433
a	10.126 ± 0.0003 Å
b	12.9083 ± 0.0003 Å
c	13.2893 ± 0.0004 Å
α	77.953 ± 0.001°
β	80.076 ± 0.001°
γ	82.458 ± 0.001°
Cell volume	1665.16 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0425
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545779.cif
197488	2017-06-05	cif/ Updating files of 1545778, 1545779 Original log message: Adding full bibliography for 1545778--1545779.cif.	1545779.cif
195672	2017-04-22	cif/ Adding structures of 1545779 via cif-deposit CGI script.	1545779.cif