Crystallography Open Database

Information card for entry 1549578

Preview

Coordinates	1549578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Br2 I2 N2 O
Calculated formula	C23 H20 Br2 I2 N2 O
SMILES	Ic1c[n+](ccc1C#Cc1cccc(c1)C#Cc1cc[n+](cc1I)C)C.[Br-].[Br-].OC
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	7.28 ± 0.0002 Å
b	10.9585 ± 0.0004 Å
c	16.0936 ± 0.0006 Å
α	89.758 ± 0.001°
β	79.735 ± 0.001°
γ	78.541 ± 0.001°
Cell volume	1237.53 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
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.	1549578.cif
208574	2018-06-21	cif/ Adding structures of 1549577, 1549578, 1549579, 1549580, 1549581, 1549582, 1549583 via cif-deposit CGI script.	1549578.cif