Crystallography Open Database

Information card for entry 3500117

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Structure parameters

Chemical name	3-Thiopheneacetic acid, 2-nitro-
Formula	C6 H5 N O4 S
Calculated formula	C6 H5 N O4 S
SMILES	s1ccc(c1N(=O)=O)CC(=O)O
Title of publication	3-Thiopheneacetic acid, 2-nitro-
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2021
a	4.6733 ± 0.0011 Å
b	5.8249 ± 0.0005 Å
c	27.492 ± 0.004 Å
α	90°
β	92.949 ± 0.014°
γ	90°
Cell volume	747.4 ± 0.2 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	5
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	0.0363
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500117.cif 3500117.hkl
260398	2021-01-04	cif/ hkl/ Adding structures of 3500117 via cif-deposit CGI script.	3500117.cif 3500117.hkl