Crystallography Open Database

Information card for entry 7215748

Preview

Coordinates	7215748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 F4 I N2 O
Calculated formula	C16 H9 F4 I N2 O
SMILES	c1(c(c(c(c(c1F)F)O)F)F)I.c1cc(ccn1)c1ccncc1
Title of publication	Competition and cooperation: hydrogen and halogen bonding in co-crystals involving 4-iodotetrafluorobenzoic acid, 4-iodotetrafluorophenol and 4-bromotetrafluorophenol
Authors of publication	Takemura, Akihiro; McAllister, Linda J.; Karadakov, Peter B.; Pridmore, Natalie E.; Whitwood, Adrian C.; Bruce, Duncan W.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	4254
a	16.0299 ± 0.0011 Å
b	4.0059 ± 0.0002 Å
c	25.154 ± 0.003 Å
α	90°
β	106.546 ± 0.009°
γ	90°
Cell volume	1548.4 ± 0.2 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	6
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	0.0724
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.325
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180488 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/57.	7215748.cif
112857	2014-05-05	cif/ Adding structures of 7215742, 7215743, 7215744, 7215745, 7215746, 7215747, 7215748 via cif-deposit CGI script.	7215748.cif