Crystallography Open Database

Information card for entry 4508325

Preview

Coordinates	4508325.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-phenylenediboronic acid
Formula	C6 H12 B2 O6
Calculated formula	C6 H12 B2 O6
Title of publication	Nanotubular Hydrogen-Bonded Organic Framework Architecture of 1,2-Phenylenediboronic Acid Hosting Ice Clusters
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	2013
Journal volume	13
Journal issue	10
Pages of publication	4181
a	11.2581 ± 0.0006 Å
b	5.1451 ± 0.0003 Å
c	16.8214 ± 0.001 Å
α	90°
β	92.438 ± 0.003°
γ	90°
Cell volume	973.48 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0931
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0328
Weighted residual factors for all reflections included in the refinement	0.0362
Goodness-of-fit parameter for significantly intense reflections	1.56
Goodness-of-fit parameter for all reflections included in the refinement	1.29
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
179619 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83.	4508325.cif
89004	2013-10-09	cif/ Adding structures of 4508324, 4508325, 4508326 via cif-deposit CGI script.	4508325.cif