Crystallography Open Database

Information card for entry 4501683

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Structure parameters

Formula	C12 H9 F N2 O2
Calculated formula	C12 H9 F N2 O2
SMILES	Fc1c(Nc2ncccc2C(=O)O)cccc1
Title of publication	Enforcing Molecule’s π-Conjugation and Consequent Formation of the Acid−Acid Homosynthon over the Acid−Pyridine Heterosynthon in 2-Anilinonicotinic Acids
Authors of publication	Long, Sihui; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	6
Pages of publication	2465
a	3.7501 ± 0.0001 Å
b	20.1157 ± 0.0003 Å
c	13.7421 ± 0.0002 Å
α	90°
β	95.8489 ± 0.0008°
γ	90°
Cell volume	1031.25 ± 0.03 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501683.cif
179547	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16.	4501683.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501683.cif
36030	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501683 via cif-deposit CGI script.	4501683.cif