Crystallography Open Database

Information card for entry 4506728

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Structure parameters

Formula	C5 H5 N O3 S
Calculated formula	C5 H5 N O3 S
SMILES	c1cc(cc[nH+]1)S(=O)(=O)[O-]
Title of publication	Crystal Structures of Pyridine Sulfonamides and Sulfonic Acids
Authors of publication	Akiri, Kalyanachakravarthi; Cherukuvada, Suryanarayan; Rana, Soumendra; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4567
a	5.4285 ± 0.0016 Å
b	15.583 ± 0.005 Å
c	7.6802 ± 0.0019 Å
α	90°
β	108.61 ± 0.03°
γ	90°
Cell volume	615.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506728.cif
179603	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/67.	4506728.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506728.cif
71786	2013-01-21	cif/ Adding structures of 4506728 via cif-deposit CGI script.	4506728.cif