Crystallography Open Database

Information card for entry 7131644

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Coordinates	7131644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 Cl2 O4
Calculated formula	C41 H36 Cl2 O4
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	8.0242 ± 0.0001 Å
b	30.1775 ± 0.0004 Å
c	13.9999 ± 0.0002 Å
α	90°
β	105.072 ± 0.002°
γ	90°
Cell volume	3273.46 ± 0.08 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1836
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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