Crystallography Open Database

Information card for entry 4508706

Preview

Structure parameters

Formula	C18 H12 B2 O4
Calculated formula	C18 H12 B2 O4
SMILES	B1(c2ccccc2)Oc2cc3c(cc2O1)OB(c1ccccc1)O3
Title of publication	Substituent Effects on the Structure and Supramolecular Assembly of Bis(dioxaborole)s Derived from 1,2,4,5-Tetrahydroxybenzene
Authors of publication	Niu, Weijun; Smith, Mark D.; Lavigne, John J.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1274
a	11.2128 ± 0.0009 Å
b	5.9293 ± 0.0005 Å
c	22.0413 ± 0.0019 Å
α	90°
β	95.928 ± 0.002°
γ	90°
Cell volume	1457.6 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508706.cif
179623	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 4/50/87.	4508706.cif
96874	2014-01-29	cif/ Adding structures of 4508706, 4508707, 4508708 via cif-deposit CGI script.	4508706.cif