Crystallography Open Database

Information card for entry 4508779

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Structure parameters

Formula	C22 H4 F10 N4 O2
Calculated formula	C22 H4 F10 N4 O2
SMILES	c1c(ccc(c1)c1nnc(c2c(c(c(c(c2F)F)F)F)F)o1)c1nnc(c2c(c(c(c(c2F)F)F)F)F)o1
Title of publication	Self-Assembled, Discrete Organic Tubular Crystals with Controllable Sizes by Simple Sublimation
Authors of publication	Tang, Hongding; Gao, Jian Ping; Xiong, Ying; Wang, Zhi Yuan
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	7
Pages of publication	1559
a	7.3223 ± 0.0014 Å
b	7.5889 ± 0.0015 Å
c	8.714 ± 0.0017 Å
α	83.383 ± 0.003°
β	77.723 ± 0.004°
γ	89.083 ± 0.003°
Cell volume	469.98 ± 0.16 Å³
Cell temperature	205 ± 2 K
Ambient diffraction temperature	205 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4508779.cif
179623	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 4/50/87.	4508779.cif
96924	2014-01-29	cif/ Adding structures of 4508779 via cif-deposit CGI script.	4508779.cif