Crystallography Open Database

Information card for entry 1550254

Preview

Coordinates	1550254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H111 N5 O6 Se
Calculated formula	C70 H100 N5 O5 Se
SMILES	[SeH-].O=C(Nc1c(C#Cc2cc(cc(c2)C(C)(C)C)C#Cc2c(NC(=O)Nc3ccc(OC)cc3)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)Nc1ccc(OC)cc1.O(CC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Expanding Reversible Chalcogenide Binding: Supramolecular Receptors for the Hydroselenide (HSe‒) Anion
Authors of publication	Fargher, Hazel; Lau, Nathanael; Zakharov, Lev; Haley, Michael M.; Johnson, Darren; Pluth, Michael D.
Journal of publication	Chemical Science
Year of publication	2019
a	9.5547 ± 0.0004 Å
b	30.3155 ± 0.0013 Å
c	26.1228 ± 0.001 Å
α	90°
β	90.476 ± 0.002°
γ	90°
Cell volume	7566.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1124
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2381
Weighted residual factors for all reflections included in the refinement	0.2492
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
212048 (current)	2018-11-20	cif/ Adding structures of 1550252, 1550253, 1550254 via cif-deposit CGI script.	1550254.cif