Crystallography Open Database

Information card for entry 2300745

Preview

Coordinates	2300745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Br N2 S
Calculated formula	C10 H13 Br N2 S
Title of publication	An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.
Authors of publication	Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří
Journal of publication	Journal of applied crystallography
Year of publication	2025
Journal volume	58
Journal issue	Pt 2
Pages of publication	321 - 332
a	7.9876 ± 0.0002 Å
b	8.2176 ± 0.0002 Å
c	17.125 ± 0.0004 Å
α	90°
β	91.141 ± 0.002°
γ	90°
Cell volume	1123.84 ± 0.05 Å³
Cell temperature	119.99 ± 0.1 K
Ambient diffraction temperature	119.99 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for significantly intense reflections	1.45
Goodness-of-fit parameter for all reflections included in the refinement	1.43
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299193 (current)	2025-04-05	cif/ Updating files of 2300745, 2300746, 2300747, 2300748, 2300749 Original log message: Adding full bibliography for 2300745--2300749.cif.	2300745.cif
297701	2025-02-12	cif/ Adding structures of 2300745, 2300746, 2300747, 2300748, 2300749 via cif-deposit CGI script.	2300745.cif