Crystallography Open Database

Information card for entry 4134827

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Coordinates	4134827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H36 B Cl8 I N2 O2
Calculated formula	C52 H36 B Cl8 I N2 O2
Title of publication	Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors.
Authors of publication	Heinen, Flemming; Engelage, Elric; Cramer, Christopher J.; Huber, Stefan M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.1334 ± 0.0001 Å
b	14.2586 ± 0.0001 Å
c	31.8035 ± 0.0003 Å
α	86.195 ± 0.001°
β	83.239 ± 0.001°
γ	69.168 ± 0.001°
Cell volume	5525.68 ± 0.09 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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