Crystallography Open Database

Information card for entry 7113480

Preview

Coordinates	7113480.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LE97D
Formula	C21 H21 B3 O6
Calculated formula	C21 H21 B3 O6
SMILES	B1(OB(OB(O1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
Title of publication	Improved transparency‒nonlinearity trade-off with boroxine-based octupolar molecules
Authors of publication	Alcaraz, Gilles; Euzenat, Lisenn; Mongin, Olivier; Katan, Claudine; Ledoux, Isabelle; Zyss, Joseph; Blanchard-Desce, Mireille; Vaultier, Michel
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2766 - 2767
a	9.0568 ± 0.0002 Å
b	14.1334 ± 0.0004 Å
c	16.9564 ± 0.0007 Å
α	90°
β	104.571 ± 0.001°
γ	90°
Cell volume	2100.67 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7104899
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210398 (current)	2018-09-04	cif/7/ Updating bibliography in entries 7104899, 7113480. Marking entry 7113480 as a duplicate of entry 7104899.	7113480.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113480.cif
115084	2014-06-02	cif/ Adding structures of 7113480 via cif-deposit CGI script.	7113480.cif