Crystallography Open Database

Information card for entry 1516322

Preview

Coordinates	1516322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 B F2 I O3
Calculated formula	C20 H14 B F2 I O3
SMILES	c12c3ccccc3c(cc1C(\C=C\c1ccc(cc1)OC)=[O][B](O2)(F)F)I
Title of publication	NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring
Authors of publication	D’Aléo, Anthony; Heresanu, Vasile; Giorgi, Michel; Le Guennic, Boris; Jacquemin, Denis; Fages, Frédéric
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	22
Pages of publication	11906
a	8.2225 ± 0.0003 Å
b	15.7819 ± 0.0007 Å
c	13.9342 ± 0.0005 Å
α	90°
β	94.669 ± 0.004°
γ	90°
Cell volume	1802.19 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1028
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation probe	x-ray
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516322.cif
119222	2014-07-05	cif/ Updating files of 1516322, 1516323, 1516324 Original log message: Adding full bibliography for 1516322--1516324.cif.	1516322.cif
114570	2014-05-28	cif/ Adding structures of 1516322 via cif-deposit CGI script.	1516322.cif