Crystallography Open Database

Information card for entry 4500534

Preview

Coordinates	4500534.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabcoHI hydarte
Chemical name	1,4-diazabicyclo[2.2.2]octanium iodide hydrate
Formula	C6 H15 I N2 O
Calculated formula	C6 H15 I N2 O
Title of publication	Pressure-Induced Hydration of 1,4-Diazabicyclo[2.2.2]octane Hydroiodide (dabcoHI)
Authors of publication	Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2250
a	10.731 ± 0.0011 Å
b	8.2648 ± 0.0014 Å
c	9.6593 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	856.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	1400000 kPa
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.226
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
179536 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500534.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500534.cif
34534	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500533, 4500534 via cif-deposit CGI script.	4500534.cif