Crystallography Open Database

Information card for entry 1504324

Preview

Coordinates	1504324.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	para-Trifluoromethylformanilide
Formula	C8 H6 F3 N O
Calculated formula	C8 H6 F3 N O
Title of publication	Why Do Organic Compounds Crystallise Well or Badly or Ever so Slowly? Why Is Crystallisation Nevertheless Such a Good Purification Technique?†
Authors of publication	Hursthouse, Michael B.; Huth, L. Susanne; Threlfall, Terence L.
Journal of publication	Organic Process Research & Development
Year of publication	2009
Journal volume	13
Journal issue	6
Pages of publication	1231
a	7.1142 ± 0.0003 Å
b	10.3129 ± 0.0006 Å
c	12.2349 ± 0.0008 Å
α	77.686 ± 0.003°
β	79.631 ± 0.004°
γ	70.525 ± 0.004°
Cell volume	821.03 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1004
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176729 (current)	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.	1504324.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504324.cif
40746	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 1504319, 1504320, 1504321, 1504322, 1504323, 1504324 via cif-deposit CGI script.	1504324.cif