Crystallography Open Database

Information card for entry 1544160

Preview

Coordinates	1544160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H42 F4 I N5 O
Calculated formula	C37 H42 F4 I N5 O
SMILES	Ic1n(nnc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(c(F)c1F)c1ccc([O-])cc1.[NH+]1CCCN2CCCCCC=12
Title of publication	pH controlled assembly of a self-complementary halogen-bonded dimer
Authors of publication	Maugeri, Leonardo; Jamieson, Ellen M. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	938
a	20.258 ± 0.003 Å
b	13.9884 ± 0.0013 Å
c	26.734 ± 0.004 Å
α	90°
β	103.187 ± 0.01°
γ	90°
Cell volume	7376 ± 1.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191516 (current)	2017-02-04	cif/ Updating files of 1544158, 1544159, 1544160, 1544161 Original log message: Adding full bibliography for 1544158--1544161.cif.	1544160.cif
186647	2016-09-20	cif/ Adding structures of 1544158, 1544159, 1544160, 1544161 via cif-deposit CGI script.	1544160.cif