Crystallography Open Database

Information card for entry 4026288

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Structure parameters

Formula	C5 H6 I N O3
Calculated formula	C5 H6 I N O3
Title of publication	Preparation, X-ray Structure, and Reactivity of 2-Iodylpyridines: Recyclable Hypervalent Iodine(V) Reagents
Authors of publication	Akira Yoshimura; Christopher T. Banek; Mekhman S. Yusubov; Victor N. Nemykin; Viktor V. Zhdankin
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3812 - 3819
a	6.2624 ± 0.0007 Å
b	14.4474 ± 0.0016 Å
c	8.0465 ± 0.0009 Å
α	90°
β	107.326 ± 0.001°
γ	90°
Cell volume	694.98 ± 0.13 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0168
Residual factor for significantly intense reflections	0.0148
Weighted residual factors for all reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0337
Weighted residual factors for all reflections included in the refinement	0.0329
Goodness-of-fit parameter for all reflections included in the refinement	1.0552
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026288.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4026288.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026288.cif
38640	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026288 via cif-deposit CGI script.	4026288.cif