Crystallography Open Database

Information card for entry 1569831

Preview

Coordinates	1569831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetramethoxy[12]cycloparaphenylene
Formula	C78 H57 Cl3 O4
Calculated formula	C78 H57 Cl3 O4
Title of publication	Synthesis and metalation of polycatechol nanohoops derived from fluorocycloparaphenylenes.
Authors of publication	Kamin, Ashlyn A.; Clayton, Tara D.; Otteson, Claire E.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Jasti, Ramesh; Xiao, Dianne J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	36
Pages of publication	9724 - 9732
a	57.683 ± 0.004 Å
b	12.1111 ± 0.0008 Å
c	50.915 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	35569 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.18
Residual factor for significantly intense reflections	0.1202
Weighted residual factors for significantly intense reflections	0.3064
Weighted residual factors for all reflections included in the refinement	0.3545
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286715 (current)	2023-10-06	cif/ Updating files of 1569828, 1569829, 1569830, 1569831 Original log message: Adding full bibliography for 1569828--1569831.cif.	1569831.cif
286249	2023-09-07	cif/ Adding structures of 1569828, 1569829, 1569830, 1569831 via cif-deposit CGI script.	1569831.cif