Crystallography Open Database

Information card for entry 2022681

2022680 << 2022681 >> 2022682

Preview

Coordinates	2022681.cif
Original IUCr paper	HTML

Structure parameters

Common name	5-[(3-Carboxyphenoxy)methyl]isophthalic acid
Chemical name	5-[(3-Carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid
Formula	C16 H12 O7
Calculated formula	C16 H12 O7
SMILES	OC(=O)c1cc(cc(c1)C(=O)O)COc1cccc(c1)C(=O)O
Title of publication	Cd^II^-based compound as a multi-responsive fluorescent probe for sensing Fe^III^ cations and Cr^VI^ oxyanions
Authors of publication	An, Yan-Yan; Su, Li-Jun; Zhao, Xin; Yan, Juan-Zhi
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	11
a	7.4465 ± 0.0004 Å
b	8.0745 ± 0.0005 Å
c	23.16 ± 0.0013 Å
α	90°
β	94.31 ± 0.002°
γ	90°
Cell volume	1388.6 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
278498 (current)	2022-10-08	cif/ hkl/ Adding structures of 2022681, 2022682 via cif-deposit CGI script.	2022681.cif