Crystallography Open Database

Information card for entry 7709507

Preview

Coordinates	7709507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 Cl2 I2 N2 Se
Calculated formula	C28 H38 Cl2 I2 N2 Se
SMILES	[I](I)[Se]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.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	10.7433 ± 0.0002 Å
b	18.7344 ± 0.0002 Å
c	16.2982 ± 0.0002 Å
α	90°
β	102.654 ± 0.001°
γ	90°
Cell volume	3200.65 ± 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	0.0408
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7709507.cif