Crystallography Open Database

Information card for entry 4500533

Preview

Coordinates	4500533.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabcoHI hydarte
Chemical name	1,4-diazabicyclo[2.2.2]octanium iodide hydrate
Formula	C30 H75 I5 N10 O5
Calculated formula	C30 H73 I5 N10 O5
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	14.896 ± 0.003 Å
b	21.236 ± 0.003 Å
c	30.962 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	9794 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	500000 kPa
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2167
Residual factor for significantly intense reflections	0.1822
Weighted residual factors for significantly intense reflections	0.3019
Weighted residual factors for all reflections included in the refinement	0.3151
Goodness-of-fit parameter for all reflections included in the refinement	1.421
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.	4500533.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500533.cif
34534	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500533, 4500534 via cif-deposit CGI script.	4500533.cif