Crystallography Open Database

Information card for entry 7111578

Preview

Coordinates	7111578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 I2 N2
Calculated formula	C15 H12 I2 N2
SMILES	c12c(N3CN(c4c(cc(cc4)I)C3)C2)ccc(c1)I
Title of publication	Formation of an heterochiral supramolecular cage by diastereomer self-discrimination: fluorescence enhancement and C60 sensing
Authors of publication	Arribas, Carlos Solano; Wendt, Ola F.; Sundin, Anders P.; Carling, Carl-Johan; Wang, Ruiyao; Lemieux, Robert P.; Wärnmark, Kenneth
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	24
Pages of publication	4381 - 4383
a	12.8256 ± 0.0009 Å
b	12.8256 ± 0.0009 Å
c	10.7457 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1767.6 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111578.cif
96674	2014-01-29	cif/ Adding structures of 7111578, 7111579 via cif-deposit CGI script.	7111578.cif