Crystallography Open Database

Information card for entry 1545579

Preview

Coordinates	1545579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 Br12 N6 O4
Calculated formula	C18 H24 Br12 N6 O4
SMILES	BrC(Br)(Br)C(=O)N.BrC(Br)(Br)C(=O)N.BrC(Br)(Br)C(=O)N.BrC(Br)(Br)C(=O)N.N(c1ccc(N(C)C)cc1)(C)C
Title of publication	Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding
Authors of publication	Rosokha, Sergiy V.
Journal of publication	Faraday Discussions
Year of publication	2017
Journal volume	203
Pages of publication	315 - 332
a	14.0422 ± 0.0003 Å
b	5.9462 ± 0.0001 Å
c	20.4996 ± 0.0004 Å
α	90°
β	93.4347 ± 0.0011°
γ	90°
Cell volume	1708.6 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.034
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1545579.cif
194287	2017-03-16	cif/ Adding structures of 1545578, 1545579 via cif-deposit CGI script.	1545579.cif