Crystallography Open Database

Information card for entry 4501003

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Structure parameters

Formula	C18 H14 F4 I2 N4
Calculated formula	C18 H14 F4 I2 N4
SMILES	c1(nc(cc(C)n1)C)c1nc(cc(C)n1)C.c1(c(F)c(c(c(c1F)F)I)F)I
Title of publication	Symmetrical Bifurcated Halogen Bond: Design and Synthesis
Authors of publication	Ji, Baoming; Wang, Weizhou; Deng, Dongsheng; Zhang, Yu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3622
a	13.985 ± 0.002 Å
b	15.55 ± 0.003 Å
c	4.6026 ± 0.0007 Å
α	90°
β	101.769 ± 0.002°
γ	90°
Cell volume	979.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0196
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0448
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501003.cif
259535	2020-12-04	cif/4: Fixing Z values and formulae	4501003.cif
179541	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501003.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501003.cif
34720	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501001, 4501002, 4501003 via cif-deposit CGI script.	4501003.cif