Crystallography Open Database

Information card for entry 1506651

Preview

Coordinates	1506651.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,6-dichloro-2-[2-(phenylazo)phenyl] -1,3,2-Benzodioxaborole
Chemical name	5,6-dichloro-2-[2-(phenylazo)phenyl] -1,3,2-Benzodioxaborole
Formula	C18 H11 B Cl2 N2 O2
Calculated formula	C18 H11 B Cl2 N2 O2
SMILES	[B]12(c3ccccc3N=[N]1c1ccccc1)Oc1cc(c(cc1O2)Cl)Cl
Title of publication	Photoswitching of the Lewis acidity of a catecholborane bearing an azo group based on the change in coordination number of boron.
Authors of publication	Kano, Naokazu; Yoshino, Junro; Kawashima, Takayuki
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	18
Pages of publication	3909 - 3911
a	8.809 ± 0.004 Å
b	18.028 ± 0.008 Å
c	10.368 ± 0.005 Å
α	90°
β	96.8388 ± 0.0019°
γ	90°
Cell volume	1634.8 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	0.898
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1506651.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506651.cif
50475	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506651 via cif-deposit CGI script.	1506651.cif