Crystallography Open Database

Information card for entry 7131646

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Coordinates	7131646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H78
Calculated formula	C78 H78
Title of publication	Dimethylnonacethrene - <i>en route</i> to a magnetic switch.
Authors of publication	Čavlović, Daniel; Blacque, Olivier; Krummenacher, Ivo; Braunschweig, Holger; Ravat, Prince; Juríček, Michal
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	50
Pages of publication	7743 - 7746
a	18.35075 ± 0.00014 Å
b	9.98785 ± 0.00008 Å
c	16.08593 ± 0.00013 Å
α	90°
β	91.0918 ± 0.0007°
γ	90°
Cell volume	2947.77 ± 0.04 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	2
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.215
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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