Crystallography Open Database

Information card for entry 2238804

Preview

Coordinates	2238804.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,14-Diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane dichloride tetrahydrate
Formula	C22 H54 Cl2 N4 O4
Calculated formula	C22 H54 Cl2 N4 O4
Title of publication	3,14-Diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane dichloride tetrahydrate from synchrotron radiation
Authors of publication	Moon, Dohyun; Subhan, Md Abdus; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1620
a	22.122 ± 0.004 Å
b	13.616 ± 0.003 Å
c	10.565 ± 0.002 Å
α	90°
β	115.23 ± 0.03°
γ	90°
Cell volume	2878.7 ± 1.2 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.72 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238804.cif
91221	2013-12-09	cif/ Adding structures of 2238804 via cif-deposit CGI script.	2238804.cif