Crystallography Open Database

Information card for entry 1546015

Preview

Coordinates	1546015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 B0.5 Br5.5 F8
Calculated formula	C36 H24 B0.537 Br5.463 F8.144
Title of publication	Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts
Authors of publication	Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe
Journal of publication	IUCrJ
Year of publication	2017
Journal volume	4
Journal issue	4
a	15.4248 ± 0.0007 Å
b	15.4248 ± 0.0007 Å
c	15.4248 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3669.9 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	212
Hermann-Mauguin space group symbol	P 43 3 2
Hall space group symbol	P 4acd 2ab 3
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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