Crystallography Open Database

Information card for entry 1572863

Preview

Coordinates	1572863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C470.4 H161.6
Calculated formula	C470.4 H161.6
Title of publication	Pentacosacyclenes: cruciform molecular nanocarbons based on cyclooctatetraene.
Authors of publication	Kumar, Rakesh; Chmielewski, Piotr J.; Lis, Tadeusz; Czarnecki, Mirosław; Stępień, Marcin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18640 - 18649
a	37.776 ± 0.009 Å
b	37.776 ± 0.009 Å
c	37.012 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	45741 ± 15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	179
Hermann-Mauguin space group symbol	P 65 2 2
Hall space group symbol	P 65 2 (0 0 1)
Residual factor for all reflections	0.1921
Residual factor for significantly intense reflections	0.168
Weighted residual factors for significantly intense reflections	0.4278
Weighted residual factors for all reflections included in the refinement	0.4423
Goodness-of-fit parameter for all reflections included in the refinement	3.352
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296350 (current)	2024-12-06	cif/ Updating files of 1572861, 1572862, 1572863 Original log message: Adding full bibliography for 1572861--1572863.cif.	1572863.cif
295438	2024-10-12	cif/ Adding structures of 1572861, 1572862, 1572863 via cif-deposit CGI script.	1572863.cif