Crystallography Open Database

Information card for entry 1513620

Preview

Coordinates	1513620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N4
Calculated formula	C14 H18 N4
SMILES	N(N=NC1(CCCCC1)C#N)(C)c1ccccc1
Title of publication	Aryl nitrenium ions from N-alkyl-N-arylamino-diazonium precursors: synthesis and reactivity
Authors of publication	Huh, Chan Woo; Aubé, Jeffrey
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	699
a	6.9434 ± 0.0014 Å
b	18.717 ± 0.004 Å
c	9.893 ± 0.002 Å
α	90°
β	95.19 ± 0.002°
γ	90°
Cell volume	1280.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513620.cif
105088	2014-03-11	cif/ Adding structures of 1513620 via cif-deposit CGI script.	1513620.cif