Crystallography Open Database

Information card for entry 4510698

Preview

Coordinates	4510698.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabcoHClO4
Chemical name	1,4-diazabicyclo[2.2.2]octane perchlorate
Formula	C6 H13 Cl N2 O4
Calculated formula	C6 H13 Cl N2 O4
Title of publication	New Polar Phases of 1,4-Diazabicyclo[2.2.2]octane Perchlorate, An NH+···N Hydrogen-Bonded Ferroelectric
Authors of publication	Olejniczak, Anna; Anioła, Michalina; Szafrański, Marek; Budzianowski, Armand; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	2872
a	8.8779 ± 0.0008 Å
b	9.7606 ± 0.0011 Å
c	5.3422 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	462.92 ± 0.08 Å³
Cell temperature	222.5 ± 0.2 K
Ambient diffraction temperature	222.5 ± 0.2 K
Number of distinct elements	5
Space group number	31
Hermann-Mauguin space group symbol	P m 21 n
Hall space group symbol	P -2ab -2
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
179653 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06.	4510698.cif
113124	2014-05-08	cif/ Adding structures of 4510683, 4510684, 4510685, 4510686, 4510687, 4510688, 4510689, 4510690, 4510691, 4510692, 4510693, 4510694, 4510695, 4510696, 4510697, 4510698, 4510699, 4510700, 4510701, 4510702, 4510703, 4510704, 4510705, 4510706 via cif-deposit CGI script.	4510698.cif