Crystallography Open Database

Information card for entry 4135638

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Coordinates	4135638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H44 Cl12 O4
Calculated formula	C84 H44 Cl12 O4
Title of publication	Designing Tetraoxa[8]circulenes To Serve as Hosts and Sensors
Authors of publication	Petrov, Nino G.; Chartier, Patrick; Maris, Thierry; Wuest, James D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	144
Journal issue	1
Pages of publication	556 - 572
a	13.7614 ± 0.0005 Å
b	14.9731 ± 0.0006 Å
c	17.3086 ± 0.0007 Å
α	78.771 ± 0.002°
β	78.615 ± 0.002°
γ	75.028 ± 0.002°
Cell volume	3338.5 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1151
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2925
Weighted residual factors for all reflections included in the refinement	0.3206
Goodness-of-fit parameter for all reflections included in the refinement	1.255
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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