Crystallography Open Database

Information card for entry 7118323

Preview

Coordinates	7118323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 I N2 O3.5
Calculated formula	C10 H12 I N2 O3.5
SMILES	[I]([O]=n1ccccc1C)N1C(=O)CCC1=O.O
Title of publication	Very strong (-)N-X(+)(-)O-N(+) halogen bonds.
Authors of publication	Puttreddy, Rakesh; Jurček, Ondřej; Bhowmik, Sandip; Mäkelä, Toni; Rissanen, Kari
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	11
Pages of publication	2338 - 2341
a	9.7294 ± 0.0019 Å
b	11.427 ± 0.002 Å
c	11.566 ± 0.002 Å
α	90.02 ± 0.03°
β	110.88 ± 0.03°
γ	93.06 ± 0.03°
Cell volume	1199.5 ± 0.4 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0494
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7118323.cif
175886	2016-02-04	cif/ Updating files of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 Original log message: Adding full bibliography for 7118322--7118329.cif.	7118323.cif
173524	2016-01-06	cif/ Adding structures of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 via cif-deposit CGI script.	7118323.cif