Crystallography Open Database

Information card for entry 1540735

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Structure parameters

Formula	C14 H12 N2 O4
Calculated formula	C14 H12 N2 O4
SMILES	O(c1c(C(=[NH2+])NO)cccc1)c1ccccc1C(=O)[O-]
Title of publication	Design, Synthesis, and Characterization of a Bifunctional Chelator with Ultrahigh Capacity for Uranium Uptake from Seawater Simulant
Authors of publication	Piechowicz, Marek; Abney, Carter W.; Zhou, Xin; Thacker, Nathan C.; Li, Zhong; Lin, Wenbin
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	4170
a	10.2721 ± 0.0015 Å
b	12.99 ± 0.0019 Å
c	9.383 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1252 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.41328 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540735.cif
182491	2016-05-04	cif/ Updating files of 1540735 Original log message: Adding full bibliography for 1540735.cif.	1540735.cif
171814	2016-01-01	cif/ Adding structures of 1540735 via cif-deposit CGI script.	1540735.cif