Crystallography Open Database

Information card for entry 7202227

7202226 << 7202227 >> 7202228

Preview

Coordinates	7202227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 N2 O3.7
Calculated formula	C6 H15.404 N2 O3.702
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	12.086 ± 0.0017 Å
b	12.086 ± 0.0017 Å
c	12.0361 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1758.1 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7202227.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202227.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202227.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.	7202227.cif