Crystallography Open Database

Information card for entry 4036505

Preview

Coordinates	4036505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N6 O3
Calculated formula	C13 H14 N6 O3
SMILES	O(C(=O)C(N=N#N)(N=N#N)C(=O)c1ccccc1)C(C)(C)C
Title of publication	Geminal Diazides Derived from 1,3-Dicarbonyls: A Protocol for Synthesis.
Authors of publication	Erhardt, Hellmuth; Häring, Andreas P; Kotthaus, Andreas; Roggel, Markus; Tong, My Linh; Biallas, Phillip; Jübermann, Martin; Mohr, Fabian; Kirsch, Stefan F.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12460 - 12469
a	8.3623 ± 0.0005 Å
b	9.5799 ± 0.0005 Å
c	10.5979 ± 0.0006 Å
α	103.936 ± 0.005°
β	91.136 ± 0.005°
γ	111.334 ± 0.005°
Cell volume	762.1 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
234786 (current)	2019-11-23	cif/ Adding structures of 4036505 via cif-deposit CGI script.	4036505.cif