Crystallography Open Database

Information card for entry 7709496

Preview

Coordinates	7709496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 Br2 N2 S
Calculated formula	C15 H24 Br2 N2 S
SMILES	BrSc1n(cc[n+]1C1CCCCC1)C1CCCCC1.[Br-]
Title of publication	Reactions of N-heterocyclic carbene-based chalcogenoureas with halogens: a diverse range of outcomes
Authors of publication	Saab, Marina; Nelson, David J.; Leech, Matthew C.; Lam, Kevin; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.4976 ± 0.0009 Å
b	7.4915 ± 0.0005 Å
c	22.3272 ± 0.0017 Å
α	90°
β	101.384 ± 0.008°
γ	90°
Cell volume	1721.3 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.08
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
272982 (current)	2022-02-16	cif/ Adding structures of 7709493, 7709494, 7709495, 7709496, 7709497, 7709498, 7709499, 7709500, 7709501, 7709502, 7709503, 7709504, 7709505, 7709506, 7709507, 7709508, 7709509, 7709510, 7709511, 7709512, 7709513, 7709514, 7709515, 7709516, 7709517, 7709518 via cif-deposit CGI script.	7709496.cif