Crystallography Open Database

Information card for entry 4503245

Preview

Structure parameters

Formula	C40 H36 F16 I4 N6
Calculated formula	C40 H36 F16 I4 N6
SMILES	Fc1c(I)c(c(c(NCCCN(CCCCN(CCCNc2c(F)c(F)c(I)c(F)c2F)CCCNc2c(F)c(F)c(I)c(F)c2F)CCCNc2c(F)c(F)c(I)c(F)c2F)c1F)F)F
Title of publication	Dendrimeric Tectons in Halogen Bonding-Based Crystal Engineering
Authors of publication	Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Proserpio, Davide M.; Resnati, Giuseppe
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	654
a	14.246 ± 0.002 Å
b	11.5917 ± 0.0017 Å
c	15.81 ± 0.002 Å
α	90°
β	111.28 ± 0.02°
γ	90°
Cell volume	2432.8 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0553
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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.	4503245.cif
179563	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 4/50/32.	4503245.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503245.cif
41439	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503245 via cif-deposit CGI script.	4503245.cif