Crystallography Open Database

Information card for entry 7709518

Preview

Coordinates	7709518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H56 I2 N2 S
Calculated formula	C69 H56 I2 N2 S
SMILES	[I](I)[S]=C1N(C=CN1c1c(cc(C)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c(cc(C)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
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	13.0081 ± 0.0001 Å
b	17.91 ± 0.0002 Å
c	24.2237 ± 0.0002 Å
α	90°
β	93.068 ± 0.001°
γ	90°
Cell volume	5635.43 ± 0.09 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	0.0494
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7709518.cif