Crystallography Open Database

Information card for entry 4512123

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Structure parameters

Formula	C13 H17 Br2 F4 I2 N
Calculated formula	C13 H17 Br2 F4 I2 N
SMILES	c1(c(c(c(c(c1F)F)F)I)F)I.C([N+](CC)(CC)CC)Br.[Br-]
Title of publication	Isostructural Co-crystals Derived from Molecules with Different Supramolecular Topologies
Authors of publication	Pfrunder, Michael C.; Micallef, Aaron S.; Rintoul, Llewellyn; Arnold, Dennis P.; Davy, Karl J. P.; McMurtrie, John
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	6041
a	7.36183 ± 0.00018 Å
b	23.1141 ± 0.0005 Å
c	11.7718 ± 0.0003 Å
α	90°
β	107.919 ± 0.003°
γ	90°
Cell volume	1905.95 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.03
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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