Crystallography Open Database

Information card for entry 1504985

Preview

Structure parameters

Formula	C8 H6 F9 N3 O3
Calculated formula	C8 H6 F9 N3 O3
SMILES	FC(F)(c1n(c[nH+]c1)C)C(F)(F)C(F)(F)C(F)(F)F.N(=O)(=O)[O-]
Title of publication	Fluoroalkylation of imidazoles by hypervalent iodonium salts.
Authors of publication	Lu, Changqing; VanDerveer, Don; DesMarteau, Darryl D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5565 - 5568
a	5.2386 ± 0.001 Å
b	7.027 ± 0.0014 Å
c	18.63 ± 0.004 Å
α	95.04 ± 0.03°
β	94.36 ± 0.03°
γ	106.48 ± 0.03°
Cell volume	651.4 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.1554
Residual factor for significantly intense reflections	0.1291
Weighted residual factors for significantly intense reflections	0.3373
Weighted residual factors for all reflections included in the refinement	0.3961
Goodness-of-fit parameter for all reflections included in the refinement	1.574
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.	1504985.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.	1504985.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504985.cif
42523	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504985 via cif-deposit CGI script.	1504985.cif