Crystallography Open Database

Information card for entry 7228387

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Structure parameters

Formula	C14 H12 B N O8
Calculated formula	C14 H12 B N O8
SMILES	B(O)(O)c1c[nH+]ccc1.[O-]C(=O)c1cc(cc(c1)C(=O)O)C(=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	6.8238 ± 0.001 Å
b	8.5146 ± 0.0013 Å
c	12.6237 ± 0.0019 Å
α	91.778 ± 0.002°
β	104.295 ± 0.002°
γ	96.157 ± 0.002°
Cell volume	705.39 ± 0.18 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	0.036
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228387.cif
197544	2017-06-06	cif/ Adding structures of 7228386, 7228387, 7228388 via cif-deposit CGI script.	7228387.cif