Crystallography Open Database

Information card for entry 4132038

4132037 << 4132038 >> 4132039

Preview

Coordinates	4132038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.83 H52.66 Cl9.72 N Sb0.98
Calculated formula	C51.829 H52.658 Cl9.719 N Sb0.978
Title of publication	Reversible σ-Bond Formation in Bowl-Shaped π-Radical Cations: The Effects of Curved and Planar Structures.
Authors of publication	Yokoi, Hiroki; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	13
Pages of publication	4649 - 4655
a	11.5521 ± 0.0006 Å
b	24.1457 ± 0.0009 Å
c	19.7738 ± 0.001 Å
α	90°
β	106.01 ± 0.005°
γ	90°
Cell volume	5301.6 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.147
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.2293
Weighted residual factors for all reflections included in the refinement	0.2635
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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