Crystallography Open Database

Information card for entry 7119169

7119168 << 7119169 >> 7119170

Preview

Coordinates	7119169.cif
External links	PubChem

Structure parameters

Formula	C21 H11 F26 N O2
Calculated formula	C21 H11 F26 N O2
SMILES	FC(F)(c1cn(cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Title of publication	beta-Perfluoroalkyl-substituted pyrrole as an anion-responsive pi-electronic system through a single NH moiety
Authors of publication	Yohei Haketa; Ryota Takasago; Hiromitsu Maeda
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7364
a	12.37 ± 0.003 Å
b	12.834 ± 0.004 Å
c	18.49 ± 0.005 Å
α	98.783 ± 0.018°
β	91.487 ± 0.006°
γ	104.872 ± 0.007°
Cell volume	2797.3 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0547
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119169.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7119169.cif
186024	2016-08-26	cif/ Adding structures of 7119169 via cif-deposit CGI script.	7119169.cif