Crystallography Open Database

Information card for entry 7717513

Preview

Coordinates	7717513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N10 O6 S4
Calculated formula	C12 H16 N10 O6 S4
Title of publication	Advancing energetic chemistry: the first synthesis of sulfur-based C-C bonded thiadiazole-pyrazine compounds with a nitrimino moiety.
Authors of publication	Kumar, Parasar; Ghule, Vikas D.; Dharavath, Srinivas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	48
Pages of publication	19112 - 19115
a	10.8555 ± 0.0004 Å
b	20.056 ± 0.0008 Å
c	10.9976 ± 0.0004 Å
α	90°
β	117.798 ± 0.001°
γ	90°
Cell volume	2118.06 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0449
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
297111 (current)	2025-01-06	cif/ Updating files of 7717513 Original log message: Adding full bibliography for 7717513.cif.	7717513.cif
295957	2024-11-16	cif/ Adding structures of 7717513 via cif-deposit CGI script.	7717513.cif