Crystallography Open Database

Information card for entry 7121889

Preview

Coordinates	7121889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 Br Cl3 N2
Calculated formula	C7 H12 Br Cl3 N2
Title of publication	Continuum of covalent to intermolecular bonding in the halogen-bonded complexes of 1,4-diazabicyclo[2.2.2]octane with bromine-containing electrophiles.
Authors of publication	Weinberger, Craig; Hines, Rachel; Zeller, Matthias; Rosokha, Sergiy V.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	58
Pages of publication	8060 - 8063
a	5.8771 ± 0.0003 Å
b	16.4201 ± 0.0009 Å
c	11.9239 ± 0.0006 Å
α	90°
β	100.625 ± 0.002°
γ	90°
Cell volume	1130.96 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228115 (current)	2019-11-17	cif/ Updating files of 7121885, 7121886, 7121887, 7121888, 7121889, 7121890, 7121891 Original log message: Adding full bibliography for 7121885--7121891.cif.	7121889.cif
208668	2018-06-27	cif/ Adding structures of 7121885, 7121886, 7121887, 7121888, 7121889, 7121890, 7121891 via cif-deposit CGI script.	7121889.cif