Crystallography Open Database

Information card for entry 4506378

Preview

Coordinates	4506378.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	flouro-1,2-phenylenediboronic acid
Formula	C6 H9 B2 F O5
Calculated formula	C6 H9 B2 F O5
Title of publication	Structural and Energetic Landscape of Fluorinated 1,4-Phenylenediboronic Acids
Authors of publication	Durka, Krzysztof; Jarzembska, Katarzyna N.; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3720
a	12.0489 ± 0.0005 Å
b	7.2772 ± 0.0003 Å
c	10.0552 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	881.66 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	66
Hermann-Mauguin space group symbol	C c c m
Hall space group symbol	-C 2 2c
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4506378.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506378.cif
62256	2012-07-07	cif/ Adding structures of 4506378, 4506379, 4506380, 4506381, 4506382 via cif-deposit CGI script.	4506378.cif