Crystallography Open Database

Information card for entry 4032165

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Structure parameters

Formula	C35 H31 F4 I N3 O3 P
Calculated formula	C35 H31 F4 I N3 O3 P
SMILES	Ic1n(nnc1c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1)c1c(F)c(F)c(c(F)c1F)C(=O)OCCCCCCCC
Title of publication	Cooperative Binding in a Phosphine Oxide-Based Halogen Bonded Dimer Drives Supramolecular Oligomerization.
Authors of publication	Maugeri, Leonardo; Lébl, Tomáš; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	1986 - 1995
a	8.4788 ± 0.0012 Å
b	9.8691 ± 0.0013 Å
c	20.417 ± 0.003 Å
α	78.361 ± 0.005°
β	87.341 ± 0.007°
γ	83.062 ± 0.006°
Cell volume	1660.6 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0383
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.801
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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