Crystallography Open Database

Information card for entry 1504984

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Structure parameters

Formula	C6 H3 F7 N2
Calculated formula	C6 H3 F7 N2
SMILES	FC(F)(F)C(F)(F)C(F)(F)c1nc[nH]c1
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	9.823 ± 0.002 Å
b	7.302 ± 0.0015 Å
c	23.688 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1699.1 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2384
Residual factor for significantly intense reflections	0.1748
Weighted residual factors for significantly intense reflections	0.4132
Weighted residual factors for all reflections included in the refinement	0.4888
Goodness-of-fit parameter for all reflections included in the refinement	1.447
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
201954 (current)	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.	1504984.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.	1504984.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504984.cif
42522	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504984 via cif-deposit CGI script.	1504984.cif