Crystallography Open Database

Information card for entry 4132040

4132039 << 4132040 >> 4132041

Preview

Coordinates	4132040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128.76 H137.19 Cl14.9 N2 O2.73 Sb2
Calculated formula	C128.758 H137.193 Cl14.9016 N2 O2.7254 Sb2
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	32.3774 ± 0.0008 Å
b	12.2907 ± 0.0003 Å
c	29.9008 ± 0.0007 Å
α	90°
β	90.309 ± 0.002°
γ	90°
Cell volume	11898.6 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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