Crystallography Open Database

Information card for entry 4501122

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Coordinates	4501122.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabco dihydrobromide monohydrate, dabco2HBr*H2O
Chemical name	1,4-diazabicyclo[2.2.2]octane dihydrobromide monohydrate
Formula	C6 H16 Br2 N2 O
Calculated formula	C6 H16 Br2 N2 O
Title of publication	Humidity Control of Isostructural Dehydration and Pressure-Induced Polymorphism in 1,4-Diazabicyclo[2.2.2]octane Dihydrobromide Monohydrate
Authors of publication	Andrzejewski, Michał; Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	4892
a	7.185 ± 0.003 Å
b	12.382 ± 0.006 Å
c	11.119 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	989.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	480000 kPa
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179542 (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 4/50/11.	4501122.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501122.cif
34760	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501119, 4501120, 4501121, 4501122, 4501123, 4501124 via cif-deposit CGI script.	4501122.cif