Crystallography Open Database

Information card for entry 2105739

Preview

Coordinates	2105739.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H8 B2 Br2 O2
Calculated formula	C12 H8 B2 Br2 O2
SMILES	Brc1cccc2c1B(O)c1cccc(c1B2O)Br
Title of publication	Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes
Authors of publication	Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	157 - 171
a	8.988 ± 0.003 Å
b	3.905 ± 0.0008 Å
c	16.841 ± 0.005 Å
α	90°
β	96.11 ± 0.03°
γ	90°
Cell volume	587.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0486
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105739.cif
104715	2014-03-11	cif/ hkl/ Adding structures of 2105736, 2105737, 2105738, 2105739, 2105740 via cif-deposit CGI script.	2105739.cif