Crystallography Open Database

Information card for entry 1544161

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Structure parameters

Formula	C29 H28 F4 I N3 O
Calculated formula	C29 H28 F4 I N3 O
SMILES	Ic1n(nnc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(c(F)c1F)c1ccc(OC)cc1
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	25.213 ± 0.007 Å
b	13.978 ± 0.003 Å
c	27.637 ± 0.007 Å
α	90°
β	112.879 ± 0.004°
γ	90°
Cell volume	8974 ± 4 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	6
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	0.1938
Residual factor for significantly intense reflections	0.1077
Weighted residual factors for significantly intense reflections	0.2707
Weighted residual factors for all reflections included in the refinement	0.3145
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544161.cif
191516	2017-02-04	cif/ Updating files of 1544158, 1544159, 1544160, 1544161 Original log message: Adding full bibliography for 1544158--1544161.cif.	1544161.cif
186647	2016-09-20	cif/ Adding structures of 1544158, 1544159, 1544160, 1544161 via cif-deposit CGI script.	1544161.cif