Crystallography Open Database

Information card for entry 7108922

Preview

Coordinates	7108922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H63 F15 N6
Calculated formula	C81 H63 F15 N6
SMILES	c12ccc(C(c3c(c(c(c(c3F)F)F)F)F)=c3ccc(C(C)(C)c4cc(ccc4)C(C)(C)c4ccc(C(c5c(c(c(c(c5F)F)F)F)F)=c5ccc(C(C)(C)c6cccc(c6)C(C)(C)c6ccc(C(c7c(c(c(c(c7F)F)F)F)F)=c7ccc(C(C)(C)c8cccc(c8)C1(C)C)n7)[nH]6)n5)[nH]4)n3)[nH]2
Title of publication	Fluorine interaction controlled AIEE phenomenon in an expanded calixbenzophyrin and its vapoluminescent response: turn on emission with volatile ketones and esters
Authors of publication	P. S. Salini; M. G. Derry Holaday; M. L. P. Reddy; C. H. Suresh; A. Srinivasan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	22
Pages of publication	2213 - 2215
a	17.4183 ± 0.0012 Å
b	14.7839 ± 0.0011 Å
c	29.239 ± 0.002 Å
α	90°
β	107.106 ± 0.003°
γ	90°
Cell volume	7196.3 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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