Crystallography Open Database

Information card for entry 1506666

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Structure parameters

Common name	4-Me-Ph-IF2
Formula	C7 H7 F2 I
Calculated formula	C7 H7 F2 I
SMILES	c1(ccc(cc1)C)I(F)F
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	17.946 ± 0.0007 Å
b	11.4823 ± 0.0005 Å
c	7.3257 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1509.54 ± 0.11 Å³
Cell temperature	87 ± 2 K
Ambient diffraction temperature	87 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	1506666.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506666.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.	1506666.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506666.cif
50484	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506666 via cif-deposit CGI script.	1506666.cif