Crystallography Open Database

Information card for entry 1549581

Preview

Coordinates	1549581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br2 F I2 N3
Calculated formula	C22 H16 Br2 F I2 N3
SMILES	Ic1c[n+](ccc1C#Cc1cc(F)cc(c1N)C#Cc1cc[n+](cc1I)C)C.[Br-].[Br-]
Title of publication	The intramolecular hydrogen bonded-halogen bond: a new strategy for preorganization and enhanced binding.
Authors of publication	Riel, Asia Marie S.; Decato, Daniel A.; Sun, Jiyu; Massena, Casey J.; Jessop, Morly J.; Berryman, Orion B.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	26
Pages of publication	5828 - 5836
a	10.9739 ± 0.0012 Å
b	17.8839 ± 0.0019 Å
c	12.1266 ± 0.0012 Å
α	90°
β	102.951 ± 0.003°
γ	90°
Cell volume	2319.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.061
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
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
228712 (current)	2019-11-17	cif/ Updating files of 1549577, 1549578, 1549579, 1549580, 1549581, 1549582, 1549583 Original log message: Adding full bibliography for 1549577--1549583.cif.	1549581.cif
208574	2018-06-21	cif/ Adding structures of 1549577, 1549578, 1549579, 1549580, 1549581, 1549582, 1549583 via cif-deposit CGI script.	1549581.cif