Crystallography Open Database

Information card for entry 7202228

7202227 << 7202228 >> 7202229

Preview

Coordinates	7202228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 N4 O2
Calculated formula	C12 H28 N4 O2
Title of publication	Hydrogen bonding in the perhydrate and hydrates of 1,4-diazabicyclo[2.2.2]octane (DABCO)
Authors of publication	Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Lörting, Thomas; Schottenberger, Herwig
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	1638
a	21.822 ± 0.004 Å
b	6.2155 ± 0.0016 Å
c	10.7703 ± 0.0018 Å
α	90°
β	100.225 ± 0.013°
γ	90°
Cell volume	1437.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0819
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7202228.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202228.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202228.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202228.cif