Crystallography Open Database

Information card for entry 2108123

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Structure parameters

Formula	C42 H18 F12 I6 N2 S2
Calculated formula	C42 H18 F12 I6 N2 S2
SMILES	c1(F)c(c(c(c(c1F)I)F)F)I.c12ccccc2Nc2ccccc2S1.Fc1c(I)c(F)c(F)c(I)c1F.c1(c(c(c(c(c1F)F)I)F)F)I.c12ccccc2Nc2ccccc2S1
Title of publication	Cocrystal assembled by 1,4-diiodotetrafluorobenzene and phenothiazine based on C—I···π/N/S halogen bond and other assisting interactions
Authors of publication	Wang, Hui; Jin, Wei Jun
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	210 - 216
a	5.9807 ± 0.0005 Å
b	14.139 ± 0.001 Å
c	14.2774 ± 0.001 Å
α	68.516 ± 0.001°
β	81.348 ± 0.003°
γ	86.09 ± 0.003°
Cell volume	1110.53 ± 0.14 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
219800 (current)	2019-10-28	cif/2 Fixing Z values and formulae	2108123.cif 2108123.hkl
199063	2017-07-25	cif/ hkl/ Adding structures of 2108123 via cif-deposit CGI script.	2108123.cif 2108123.hkl