Crystallography Open Database

Information card for entry 4510266

Preview

Coordinates	4510266.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabcoHClO4 methanol cocrystal
Chemical name	1,4-diazabicyclo[2.2.2]octane perchlorate methanol cocrystal
Formula	C8 H21 Cl N2 O6
Calculated formula	C8 H21 Cl N2 O6
Title of publication	Pressure-Induced Solvate Crystallization of 1,4-Diazabicyclo[2.2.2]octane Perchlorate with Methanol
Authors of publication	Anioła, Michalina; Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2187
a	7.66 ± 0.011 Å
b	9.7348 ± 0.0006 Å
c	15.053 ± 0.0008 Å
α	90°
β	90.42 ± 0.02°
γ	90°
Cell volume	1122.5 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	2400000 kPa
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4510266.cif
115645	2014-06-05	cif/ Updating files of 4510264, 4510265, 4510266 Original log message: Adding full bibliography for 4510264--4510266.cif.	4510266.cif
108872	2014-04-03	cif/ Adding structures of 4510264, 4510265, 4510266 via cif-deposit CGI script.	4510266.cif