Crystallography Open Database

Information card for entry 7118186

Preview

Coordinates	7118186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N6 O6
Calculated formula	C12 H14 N6 O6
SMILES	O(C(=O)c1cn(nn1)C(n1nnc(c1)C(=O)OC)C(=O)OCC)C
Title of publication	Synthesis of geminal bis- and tristriazoles: exploration of unconventional azide chemistry.
Authors of publication	Erhardt, Hellmuth; Mohr, Fabian; Kirsch, Stefan F.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	3
Pages of publication	545 - 548
a	9.22642 ± 0.00018 Å
b	9.71725 ± 0.00018 Å
c	18.0546 ± 0.0004 Å
α	90°
β	101.605 ± 0.0019°
γ	90°
Cell volume	1585.6 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
171846 (current)	2016-01-01	cif/ Adding structures of 7118186, 7118187 via cif-deposit CGI script.	7118186.cif