Crystallography Open Database

Information card for entry 1514749

Preview

Coordinates	1514749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 B2 O3
Calculated formula	C24 H16 B2 O3
SMILES	c1ccc2c(c1)B(OB1c3ccccc3Oc3c1cccc3)c1c(O2)cccc1
Title of publication	9-Hetero-10-boraanthracene-derived borinic acid catalysts for regioselective activation of polyols
Authors of publication	Dimitrijević, Elena; Taylor, Mark S.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3298
a	9.4797 ± 0.0006 Å
b	45.49 ± 0.003 Å
c	21.7415 ± 0.0013 Å
α	90°
β	92.764 ± 0.003°
γ	90°
Cell volume	9364.7 ± 1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0721
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514749.cif
110244	2014-04-18	cif/ Adding structures of 1514749, 1514750 via cif-deposit CGI script.	1514749.cif