Crystallography Open Database

Information card for entry 2240814

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Structure parameters

Chemical name	1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane; 4-chloro-3,5-dimethylphenol
Formula	C16 H25 Cl N4 O
Calculated formula	C16 H25 Cl N4 O
SMILES	N12CCN3CN(C1)CCN(C2)C3.Clc1c(cc(O)cc1C)C
Title of publication	Crystal structure of the co-crystalline adduct 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD)‒4-chloro-3,5-dimethylphenol (1/1)
Authors of publication	Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	737 - 740
a	25.6048 ± 0.0018 Å
b	7.5295 ± 0.0007 Å
c	18.2317 ± 0.0013 Å
α	90°
β	111.08 ± 0.005°
γ	90°
Cell volume	3279.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0518
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240814.cif 2240814.hkl
138445	2015-06-06	cif/ hkl/ Adding structures of 2240814 via cif-deposit CGI script.	2240814.cif 2240814.hkl