Crystallography Open Database

Information card for entry 1517851

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Structure parameters

Formula	C23 H17 N O6
Calculated formula	C23 H17 N O6
SMILES	OC(=C\C(=O)c1c(O)cccc1)/c1nc(ccc1)C(=C\C(=O)c1c(O)cccc1)\O
Title of publication	New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32−species
Authors of publication	Velasco, V.; Aguilà, D.; Barrios, L. A.; Borilovic, I.; Roubeau, O.; Ribas-Ariño, J.; Fumanal, M.; Teat, S. J.; Aromí, G.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	123
a	21.073 ± 0.006 Å
b	7.448 ± 0.002 Å
c	23.393 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3671.6 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517851.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517851.cif
130962	2015-02-04	cif/ Updating files of 1517851, 1517852, 1517853 Original log message: Adding full bibliography for 1517851--1517853.cif.	1517851.cif
124385	2014-09-30	cif/ Adding structures of 1517851, 1517852, 1517853 via cif-deposit CGI script.	1517851.cif