Crystallography Open Database

Information card for entry 7709508

Preview

Coordinates	7709508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Cl N2 O4 S
Calculated formula	C21 H27 Cl N2 O4 S
SMILES	ClC1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])O
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	11.72 ± 0.0007 Å
b	13.2714 ± 0.0008 Å
c	15.9571 ± 0.0008 Å
α	78.387 ± 0.005°
β	74.49 ± 0.005°
γ	66.02 ± 0.006°
Cell volume	2173 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	7709508.cif