Crystallography Open Database

Information card for entry 7709517

Preview

Coordinates	7709517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H78 Cl2 I6 N4 Se2
Calculated formula	C55 H78 Cl2 I6 N4 Se2
SMILES	[I]([Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.I[I][I-][I]I.ClCCl
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	10.676 ± 0.0001 Å
b	32.7882 ± 0.0002 Å
c	18.8464 ± 0.0001 Å
α	90°
β	90.728 ± 0.001°
γ	90°
Cell volume	6596.59 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0448
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7709517.cif