Crystallography Open Database

Information card for entry 1573842

Preview

Coordinates	1573842.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Furil, phase II
Chemical name	Di(furan-2-yl)ethanedione
Formula	C10 H6 O4
Calculated formula	C10 H6 O4
SMILES	c1c(C(=O)C(=O)c2ccco2)occ1
Title of publication	Double-core nanothread formation from α-furil <i>via</i> a pressure-induced planarization pathway.
Authors of publication	Dunning, Samuel G.; Hari, Anirudh; Zhu, Li; Chen, Bo; Cody, George D.; Romi, Sebastiano; Zhang, Dongzhou; Strobel, Timothy A.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	9
Pages of publication	4144 - 4151
a	3.313 ± 0.003 Å
b	6.957 ± 0.007 Å
c	14.228 ± 0.016 Å
α	90°
β	94.48 ± 0.03°
γ	90°
Cell volume	326.9 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	3
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	0.5162
Residual factor for significantly intense reflections	0.4104
Weighted residual factors for significantly intense reflections	0.6897
Weighted residual factors for all reflections included in the refinement	0.7248
Goodness-of-fit parameter for all reflections included in the refinement	2.297
Diffraction radiation wavelength	0.434 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301209 (current)	2025-07-10	cif/1: Fixing Z values and formulae	1573842.cif
298147	2025-03-04	cif/ Updating files of 1573840, 1573841, 1573842 Original log message: Adding full bibliography for 1573840--1573842.cif.	1573842.cif
297577	2025-02-04	cif/ Adding structures of 1573840, 1573841, 1573842 via cif-deposit CGI script.	1573842.cif