Crystallography Open Database

Information card for entry 7228386

Preview

Coordinates	7228386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 B2 N2 O12
Calculated formula	C20 H18 B2 N2 O12
SMILES	B(O)(O)c1c[nH+]ccc1.[O-]C(=O)c1c(cc(C(=O)[O-])c(c1)C(=O)O)C(O)=O.B(c1c[nH+]ccc1)(O)O
Title of publication	Supramolecular networks in molecular complexes of pyridine boronic acids and polycarboxylic acids: Synthesis, structural characterization and fluorescent properties
Authors of publication	Campos, Jose Jesus; García Grajeda, Blanca A.; Hernández, Irán Fernando; Guerrero, Jorge Antonio; Höpfl, Herbert; Cruz, Adriana
Journal of publication	CrystEngComm
Year of publication	2017
a	6.283 ± 0.004 Å
b	9.068 ± 0.006 Å
c	9.413 ± 0.006 Å
α	83.434 ± 0.01°
β	71.683 ± 0.01°
γ	87.853 ± 0.01°
Cell volume	505.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
197544 (current)	2017-06-06	cif/ Adding structures of 7228386, 7228387, 7228388 via cif-deposit CGI script.	7228386.cif