Crystallography Open Database

Information card for entry 2105740

Preview

Coordinates	2105740.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H6 B2 O2 S2
Calculated formula	C8 H6 B2 O2 S2
SMILES	OB1c2sccc2B(c2c1ccs2)O
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	24.719 ± 0.002 Å
b	24.719 ± 0.002 Å
c	4.6681 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2470.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	1.293
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2105740.cif
104715	2014-03-11	cif/ hkl/ Adding structures of 2105736, 2105737, 2105738, 2105739, 2105740 via cif-deposit CGI script.	2105740.cif