Crystallography Open Database

Information card for entry 1569914

Preview

Coordinates	1569914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H80 Na2 O7
Calculated formula	C60 H80 Na2 O7
Title of publication	Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon.
Authors of publication	Stawski, Wojciech; Zhu, Yikun; Wei, Zheng; Petrukhina, Marina A.; Anderson, Harry L.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14109 - 14114
a	17.8448 ± 0.0005 Å
b	16.1337 ± 0.0004 Å
c	18.5018 ± 0.0005 Å
α	90°
β	90.328 ± 0.001°
γ	90°
Cell volume	5326.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0537
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.49594 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288757 (current)	2024-01-06	cif/ Updating files of 1569912, 1569913, 1569914, 1569915, 1569916, 1569917 Original log message: Adding full bibliography for 1569912--1569917.cif.	1569914.cif
286435	2023-09-21	cif/ Adding structures of 1569912, 1569913, 1569914, 1569915, 1569916, 1569917 via cif-deposit CGI script.	1569914.cif