Crystallography Open Database

Information card for entry 4503246

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Structure parameters

Formula	C64 H56 F16 I4 N10
Calculated formula	C64 H56 F16 I4 N10
SMILES	C(CN(CCCNc1c(F)c(F)c(I)c(F)c1F)CCCNc1c(F)c(F)c(I)c(F)c1F)CCN(CCCNc1c(F)c(F)c(I)c(F)c1F)CCCNc1c(F)c(F)c(I)c(F)c1F.c1c(ccnc1)/C=C/c1ccncc1.c1cnccc1/C=C/c1ccncc1
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	8.6941 ± 0.0014 Å
b	11.932 ± 0.0018 Å
c	32.228 ± 0.005 Å
α	90°
β	91.43 ± 0.03°
γ	90°
Cell volume	3342.2 ± 0.9 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	0.0596
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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.	4503246.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.	4503246.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503246.cif
41440	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503246 via cif-deposit CGI script.	4503246.cif