Crystallography Open Database

Information card for entry 7158208

Preview

Coordinates	7158208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 I2 N2
Calculated formula	C7 H12 I2 N2
SMILES	Ic1c(n([n+](c1C)C)C)C.[I-]
Title of publication	Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study.
Authors of publication	Sysoeva, Alexandra A.; Novikov, Alexander S.; Il'in, Mikhail V.; Suslonov, Vitalii V.; Bolotin, Dmitrii S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	35
Pages of publication	7611 - 7620
a	14.6499 ± 0.0002 Å
b	16.45897 ± 0.00018 Å
c	28.2119 ± 0.0004 Å
α	90°
β	95.483 ± 0.0012°
γ	90°
Cell volume	6771.39 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269785 (current)	2021-10-06	cif/ Updating files of 7158206, 7158207, 7158208 Original log message: Adding full bibliography for 7158206--7158208.cif.	7158208.cif
267825	2021-07-30	cif/ Adding structures of 7158206, 7158207, 7158208 via cif-deposit CGI script.	7158208.cif