Crystallography Open Database

Information card for entry 1573779

Preview

Coordinates	1573779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H60 O2
Calculated formula	C64 H60 O2
SMILES	c12ccccc1c1cc(cc3c1c1c(c4c(O2)cccc4)cc(cc1c1cc(cc2c1c1c3cc(cc1c1ccccc1Oc1c2cccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Regioselective late-stage functionalization of tetraphenylenes: rapid construction of double helical architectures and potential hole transport materials.
Authors of publication	Xu, Xiang; Ma, Hao-Ran; Cui, Jian-Fang; Peng, Xiao-Shui; Wong, Henry N. C.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4342 - 4351
a	15.8746 ± 0.0012 Å
b	19.1113 ± 0.0014 Å
c	17.1888 ± 0.0014 Å
α	90°
β	97.354 ± 0.003°
γ	90°
Cell volume	5171.9 ± 0.7 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
298790 (current)	2025-04-05	cif/ Updating files of 1573779 Original log message: Adding full bibliography for 1573779.cif.	1573779.cif
297472	2025-01-26	cif/ Adding structures of 1573779 via cif-deposit CGI script.	1573779.cif