Crystallography Open Database

Information card for entry 1506165

Preview

Coordinates	1506165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H20 B Na O9
Calculated formula	C7 H20 B Na O9
SMILES	[Na+].c1(ccc(cc1)OC)B(O)(O)O.O.O.O.O.O
Title of publication	Aryl trihydroxyborates: easily isolated discrete species convenient for direct application in coupling reactions.
Authors of publication	Cammidge, Andrew N.; Goddard, Victoria H. M.; Gopee, Hemant; Harrison, Nicola L.; Hughes, David L.; Schubert, Christopher J.; Sutton, Benjamin M.; Watts, Gary L.; Whitehead, Andrew J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	4071 - 4074
a	6.126 ± 0.002 Å
b	7.3524 ± 0.0013 Å
c	29.508 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1329.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	Mo-Kα
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.	1506165.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506165.cif
48052	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506165 via cif-deposit CGI script.	1506165.cif