Crystallography Open Database

Information card for entry 1561780

Preview

Coordinates	1561780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Cu N4 O6.5
Calculated formula	C17 H22 Cu N4 O6.5
SMILES	[Cu]123(N(C(=O)[C@H](C)[NH2]1)CC(=O)O3)[n]1cccc3c1c1c(cc3)ccc[n]21.O.O.O.O
Title of publication	Topologically diverse polycyclic aromatic hydrocarbons from pericyclic reactions with polyaromatic phospholes
Authors of publication	Mokrai, Réka; Szűcs, Rózsa; Duffy, Matthew P.; Dorcet, Vincent; Roisnel, Thierry; Benkő, Zoltán; Nyulászi, László; Bouit, Pierre-Antoine; Hissler, Muriel
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	18
Pages of publication	8118 - 8124
a	8.984 ± 0.008 Å
b	17.472 ± 0.003 Å
c	12.48 ± 0.003 Å
α	90°
β	99.44 ± 0.01°
γ	90°
Cell volume	1932.4 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1886
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1561780.cif
266145	2021-06-05	cif/ Updating files of 1561780, 1561781, 1561782, 1561783, 1561784, 1561785 Original log message: Adding full bibliography for 1561780--1561785.cif.	1561780.cif
264179	2021-04-15	cif/ Adding structures of 1561780, 1561781, 1561782, 1561783, 1561784, 1561785 via cif-deposit CGI script.	1561780.cif