Crystallography Open Database

Information card for entry 4026289

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Structure parameters

Formula	C8 H14 I N O5
Calculated formula	C8 H14 I N O5
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	9.1841 ± 0.0003 Å
b	10.313 ± 0.0005 Å
c	12.2949 ± 0.0008 Å
α	82.634 ± 0.006°
β	85.041 ± 0.006°
γ	82.063 ± 0.006°
Cell volume	1141.04 ± 0.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for all reflections	0.1031
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	0.9781
Diffraction radiation wavelength	0.71075 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.	4026289.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026289.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026289.cif
38641	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026289 via cif-deposit CGI script.	4026289.cif