Crystallography Open Database

Information card for entry 4125093

Preview

Coordinates	4125093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H19 N6 P S
Calculated formula	C7 H19 N6 P S
SMILES	[S+](N(C)C)(N(C)C)N(C)C.p1c[n-]nn1
Title of publication	A Molecular Precursor to Phosphaethyne and Its Application in Synthesis of the Aromatic 1,2,3,4-Phosphatriazolate Anion.
Authors of publication	Transue, Wesley J.; Velian, Alexandra; Nava, Matthew; Martin-Drumel, Marie-Aline; Womack, Caroline C.; Jiang, Jun; Hou, Gao-Lei; Wang, Xue-Bin; McCarthy, Michael C.; Field, Robert W.; Cummins, Christopher C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	21
Pages of publication	6731 - 6734
a	6.0072 ± 0.0005 Å
b	10.1348 ± 0.0009 Å
c	10.3082 ± 0.0009 Å
α	90.002 ± 0.002°
β	89.996 ± 0.002°
γ	83.296 ± 0.002°
Cell volume	623.29 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
183572 (current)	2016-06-17	cif/ Updating files of 4125091, 4125092, 4125093 Original log message: Adding full bibliography for 4125091--4125093.cif.	4125093.cif
183029	2016-05-20	cif/ Adding structures of 4125093 via cif-deposit CGI script.	4125093.cif