Crystallography Open Database

Information card for entry 4035124

Preview

Coordinates	4035124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H24 O8
Calculated formula	C68 H24 O8
SMILES	c12c3c4c5c6c7c8c9c(c%10c1c1c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c9c9c%20c%17c(c%109)c1c%12%16)C8(C1=C8C%21(c%19c9c(c%10c%14C%12(C%14=C(C4(OC)c(c%13%12)c3%11)C3(C5=C7C1(C1=C3C%14(C%10=C9C81OC)OC)OC)OC)OC)c%15%18)OC)OC)c26
Title of publication	Octaalkoxyfullerenes: Widely LUMO-Tunable C<sub>2 v</sub>-Symmetric Fullerene Derivatives.
Authors of publication	Ueno, Hiroshi; Uchiyama, Kouya; Ma, Yue; Watanabe, Keita; Yoza, Kenji; Matsuo, Yutaka; Moriyama, Hiroshi
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10655 - 10659
a	11.8424 ± 0.0003 Å
b	11.8424 ± 0.0003 Å
c	23.682 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	2876.26 ± 0.13 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226610 (current)	2019-11-11	cif/ Adding structures of 4035124 via cif-deposit CGI script.	4035124.cif