Crystallography Open Database

Information card for entry 7215286

Preview

Coordinates	7215286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 B F O2
Calculated formula	C7 H6 B F O2
SMILES	B1(OCc2c1ccc(F)c2)O
Title of publication	A combined experimental-computational study of benzoxaborole crystal structures
Authors of publication	Sene, Saad; Berthomieu, Dorothée; Donnadieu, Bruno; Richeter, Sébastien; Vezzani, Joris; Granier, Dominique; Bégu, Sylvie; Mutin, Hubert; Gervais, Christel; Laurencin, Danielle
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	4999
a	4.0277 ± 0.0002 Å
b	6.3237 ± 0.0006 Å
c	14.0649 ± 0.0014 Å
α	97.11 ± 0.008°
β	91.015 ± 0.006°
γ	100.632 ± 0.007°
Cell volume	349.07 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180483 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/52.	7215286.cif
116193	2014-06-07	cif/ Updating files of 7215286 Original log message: Adding full bibliography for 7215286.cif.	7215286.cif
111722	2014-04-26	cif/ Adding structures of 7215286 via cif-deposit CGI script.	7215286.cif