Crystallography Open Database

Information card for entry 4512306

Preview

Coordinates	4512306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Cl2 N O2
Calculated formula	C7 H4 Cl2 N O2
Title of publication	Halogen Bond as Controlling the Crystal Structure of 4-Amino-3,5-Dihalogenobenzoic Acid and Its Effect on the Positional Ordering/Disordering of Acid Protons
Authors of publication	Ueda, Kouhei; Oguni, Masaharu; Asaji, Tetsuo
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6189
a	22.315 ± 0.003 Å
b	3.8413 ± 0.0004 Å
c	19.598 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1679.9 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	53
Hermann-Mauguin space group symbol	P m n a
Hall space group symbol	-P 2ac 2
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4512306.cif
131341	2015-02-07	cif/ Updating files of 4512306, 4512307, 4512308, 4512309 Original log message: Adding full bibliography for 4512306--4512309.cif.	4512306.cif
127349	2014-11-16	cif/ Adding structures of 4512306, 4512307, 4512308, 4512309 via cif-deposit CGI script.	4512306.cif