Crystallography Open Database

Information card for entry 7208671

7208670 << 7208671 >> 7208672

Preview

Coordinates	7208671.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-methyl-1,4-diazabicyclo(2.2.2)octanium bromide dimethanol cocrystal
Chemical name	N-methyl-1,4-diazabicyclo[2.2.2]octanium bromide dimethanol cocrystal
Formula	C9 H23 Br N2 O2
Calculated formula	C9 H23 Br N2 O2
Title of publication	Remote halogen switch of amine hydrophilicity
Authors of publication	Andrzejewski, Michał; Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6374
a	9.194 ± 0.004 Å
b	6.653 ± 0.003 Å
c	9.643 ± 0.009 Å
α	90°
β	107.72 ± 0.07°
γ	90°
Cell volume	561.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	1700000 kPa
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	0.1801
Residual factor for significantly intense reflections	0.1125
Weighted residual factors for significantly intense reflections	0.2178
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208671.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208671.cif
71448	2013-01-20	cif/ Adding structures of 7208670, 7208671, 7208672, 7208673, 7208674 via cif-deposit CGI script.	7208671.cif