Crystallography Open Database

Information card for entry 7127400

Preview

Coordinates	7127400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H20 N10 S5
Calculated formula	C5 H20 N10 S5
SMILES	S=C(N)N.S=C(N)N.S=C(N)N.S=C(N)N.[S-]C#N.[NH4+]
Title of publication	Photoredox chemistry in the synthesis of 2-aminoazoles implicated in prebiotic nucleic acid synthesis.
Authors of publication	Liu, Ziwei; Wu, Long-Fei; Bond, Andrew D.; Sutherland, John D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	88
Pages of publication	13563 - 13566
a	10.5332 ± 0.0005 Å
b	21.0945 ± 0.0008 Å
c	8.1916 ± 0.0003 Å
α	90°
β	94.7245 ± 0.0013°
γ	90°
Cell volume	1813.93 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0744
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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
260631 (current)	2021-01-07	cif/ Updating files of 7127400 Original log message: Adding full bibliography for 7127400.cif.	7127400.cif
258260	2020-10-09	cif/ Adding structures of 7127400 via cif-deposit CGI script.	7127400.cif