Crystallography Open Database

Information card for entry 1561782

Preview

Coordinates	1561782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H37 N O6
Calculated formula	C41 H37 N O6
SMILES	N1(C(=O)c2c(c3c4ccccc4c4ccccc4c3c(c2C1=O)c1cc(OC)cc(OC)c1)c1cc(OC)cc(OC)c1)C(CC)CC
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	9.4795 ± 0.0009 Å
b	13.3263 ± 0.0011 Å
c	26.101 ± 0.003 Å
α	94.943 ± 0.003°
β	98.261 ± 0.004°
γ	98.981 ± 0.003°
Cell volume	3203.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
266145 (current)	2021-06-05	cif/ Updating files of 1561780, 1561781, 1561782, 1561783, 1561784, 1561785 Original log message: Adding full bibliography for 1561780--1561785.cif.	1561782.cif
264179	2021-04-15	cif/ Adding structures of 1561780, 1561781, 1561782, 1561783, 1561784, 1561785 via cif-deposit CGI script.	1561782.cif