Crystallography Open Database

Information card for entry 1506667

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Structure parameters

Common name	F2I-5-tBu-1,3-Me3Ph
Formula	C12 H17 F2 I
Calculated formula	C12 H17 F2 I
Title of publication	Straightforward syntheses of hypervalent iodine(III) reagents mediated by Selectfluor.
Authors of publication	Ye, Chengfeng; Twamley, Brendan; Shreeve, Jean'ne M.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	18
Pages of publication	3961 - 3964
a	11.5263 ± 0.0007 Å
b	12.7649 ± 0.0008 Å
c	17.7467 ± 0.0011 Å
α	76.027 ± 0.001°
β	81.454 ± 0.001°
γ	88.146 ± 0.001°
Cell volume	2505.7 ± 0.3 Å³
Cell temperature	87 ± 2 K
Ambient diffraction temperature	87 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506667.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506667.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506667.cif
50485	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506667 via cif-deposit CGI script.	1506667.cif