Crystallography Open Database

Information card for entry 7209546

7209545 << 7209546 >> 7209547

Preview

Coordinates	7209546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,4'-AzoPy 1-HB-XB (4-pyridyl)-N=N-(4-pyridyl), (4-I-F4- PhCOOH)
Chemical name	4,4'-AzoPy 1-HB-XB (4-pyridyl)-N=N-(4-pyridyl), (4-I-F4-PhCOOH)
Formula	C17 H9 F4 I N4 O2
Calculated formula	C17 H9 F4 I 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	6.2112 ± 0.0008 Å
b	8.1879 ± 0.0011 Å
c	8.9824 ± 0.0012 Å
α	84.843 ± 0.003°
β	70.837 ± 0.003°
γ	77.402 ± 0.003°
Cell volume	421.03 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180426 (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 7/20/95.	7209546.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.	7209546.cif