Crystallography Open Database

Information card for entry 7209547

7209546 << 7209547 >> 7209548

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Structure parameters

Formula	C17 H9 Br F4 N4 O2
Calculated formula	C17 H9 Br F4 N4 O2
Title of publication	Competing hydrogen-bond and halogen-bond donors in crystal engineering
Authors of publication	Aakeröy, Christer B.; Panikkattu, Sheelu; Chopade, Prashant D.; Desper, John
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	3125
a	10.1601 ± 0.0006 Å
b	13.4584 ± 0.0008 Å
c	14.4512 ± 0.001 Å
α	112.181 ± 0.004°
β	90.56 ± 0.004°
γ	111.547 ± 0.004°
Cell volume	1676.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.227
Weighted residual factors for all reflections included in the refinement	0.2362
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7209547.cif
180426	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 7/20/95.	7209547.cif
86015	2013-05-09	cif/ Adding structures of 7209540, 7209541, 7209542, 7209543, 7209544, 7209545, 7209546, 7209547, 7209548, 7209549, 7209550, 7209551 via cif-deposit CGI script.	7209547.cif