Crystallography Open Database

Information card for entry 7228388

Preview

Coordinates	7228388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 B2 N2 O14
Calculated formula	C20 H22 B2 N2 O14
SMILES	B(O)(O)c1cc[nH+]cc1.c1(C(O)=O)c(C(=O)[O-])cc(C(O)=O)c(c1)C(=O)[O-].O.B(c1cc[nH+]cc1)(O)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	3.6556 ± 0.0006 Å
b	10.2996 ± 0.0016 Å
c	15.328 ± 0.002 Å
α	103.389 ± 0.002°
β	92.245 ± 0.003°
γ	98.573 ± 0.003°
Cell volume	553.53 ± 0.14 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	0.0646
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7228388.cif