Crystallography Open Database

Information card for entry 1550845

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Structure parameters

Chemical name	2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
Formula	C20 H34 N6 S2
Calculated formula	C20 H34 N6 S2
Title of publication	2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
Authors of publication	Gasque, Laura; Zermeño, Edgar; Bernès, Sylvain
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	4
Pages of publication	x190441
a	16.8114 ± 0.0006 Å
b	16.8114 ± 0.0006 Å
c	17.8288 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5038.8 ± 0.3 Å³
Cell temperature	153 ± 1 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
214506 (current)	2019-04-05	cif/ hkl/ Adding structures of 1550845 via cif-deposit CGI script.	1550845.cif 1550845.hkl