Crystallography Open Database

Information card for entry 7127511

Preview

Coordinates	7127511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H38 O4
Calculated formula	C58 H38 O4
SMILES	o1c2c(c3c1cccc3)c1c3c4c(c5oc6c(c5c3c3c5c1c1c7c(oc1c1c5c(c5oc8c(c35)cccc8)cc(c1)C(C)(C)C)cccc7)cccc6)cc(C(C)(C)C)cc24
Title of publication	Furan-containing double tetraoxa[7]helicene and its radical cation.
Authors of publication	Chang, Hao; Liu, Haoliang; Dmitrieva, Evgenia; Chen, Qiang; Ma, Ji; He, Piao; Liu, Pengcai; Popov, Alexey A.; Cao, Xiao-Yu; Wang, Xiao-Ye; Zou, Yingping; Narita, Akimitsu; Müllen, Klaus; Peng, Hongjian; Hu, Yunbin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	96
Pages of publication	15181 - 15184
a	11.14 ± 0.004 Å
b	13.27 ± 0.003 Å
c	16.669 ± 0.005 Å
α	98.91 ± 0.01°
β	90.453 ± 0.007°
γ	99.668 ± 0.007°
Cell volume	2398.4 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
259668 (current)	2020-12-09	cif/ Adding structures of 7127511 via cif-deposit CGI script.	7127511.cif