Crystallography Open Database

Information card for entry 1567582

Preview

Coordinates	1567582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H84 F3 N2 O4.5 S
Calculated formula	C57 H84 F3 N2 O4.5 S
Title of publication	The curious case of a sterically crowded Stenhouse salt
Authors of publication	Théry, Valentin; Molton, Florian; Sirach, Selim; Tillet, Neven; Pécaut, Jacques; Tomás-Mendivil, Eder; Martin, David
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9755 - 9760
a	17.3378 ± 0.0009 Å
b	16.0403 ± 0.001 Å
c	38.924 ± 0.002 Å
α	90°
β	95.096 ± 0.005°
γ	90°
Cell volume	10782.1 ± 1 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	6
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	0.1844
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2793
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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

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