Crystallography Open Database

Information card for entry 7201756

7201755 << 7201756 >> 7201757

Preview

Coordinates	7201756.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7-Fluoroisatin Form III
Chemical name	7-Fluoroisatin Form III
Formula	C8 H4 F N O2
Calculated formula	C8 H4 F N O2
SMILES	C1(=O)C(=O)c2cccc(c2N1)F
Title of publication	Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening
Authors of publication	Mohamed, Sharmarke; Barnett, Sarah A.; Tocher, Derek A.; Price, Sarah L.; Shankland, Kenneth; Leech, Charlotte K.
Journal of publication	CrystEngComm
Year of publication	2008
a	7.1988 ± 0.0003 Å
b	12.7677 ± 0.0005 Å
c	14.9468 ± 0.0007 Å
α	90°
β	91.702 ± 0.003°
γ	90°
Cell volume	1373.19 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
180348 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17.	7201756.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7201756.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201756.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7201756.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201756.cif