Crystallography Open Database

Information card for entry 1514933

Preview

Coordinates	1514933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 B O9
Calculated formula	C30 H35 B O9
SMILES	[B]1([O]=C(/C=C/c2ccc(O)c(OC)c2)C=C(O1)/C=C/c1ccc(c(c1)OC)O)(OC)c1ccccc1.OC.OC
Title of publication	A simple and effective colorimetric technique for the detection of boronic acids and their derivatives
Authors of publication	Lawrence, Katherine; Flower, Stephen E.; Kociok-Kohn, Gabriele; Frost, Christopher G.; James, Tony D.
Journal of publication	Analytical Methods
Year of publication	2012
Journal volume	4
Journal issue	8
Pages of publication	2215
a	14.1656 ± 0.0007 Å
b	14.6048 ± 0.0005 Å
c	14.5328 ± 0.0006 Å
α	90°
β	104.242 ± 0.002°
γ	90°
Cell volume	2914.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1057
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.2083
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1514933.cif
110791	2014-04-20	cif/ Adding structures of 1514933 via cif-deposit CGI script.	1514933.cif