Crystallography Open Database

Information card for entry 4128242

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Structure parameters

Formula	C39 H16 B Cl F20
Calculated formula	C39 H16 B Cl F20
SMILES	[Cl+](c1ccccc1)c1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Diaryl-λ<sup>3</sup>-chloranes: Versatile Synthesis and Unique Reactivity as Aryl Cation Equivalent.
Authors of publication	Nakajima, Misuzu; Miyamoto, Kazunori; Hirano, Keiichi; Uchiyama, Masanobu
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	16
Pages of publication	6499 - 6503
a	22.2715 ± 0.0004 Å
b	7.77098 ± 0.0001 Å
c	21.1732 ± 0.0003 Å
α	90°
β	108.487°
γ	90°
Cell volume	3475.37 ± 0.09 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128242.cif
221367	2019-11-03	cif/ Adding structures of 4128242 via cif-deposit CGI script.	4128242.cif