Crystallography Open Database

Information card for entry 7112794

Preview

Coordinates	7112794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 F3 N3 O3
Calculated formula	C27 H18 F3 N3 O3
SMILES	O=C(c1cc(cc(c1)C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1
Title of publication	Assembling triple helical amide-to-amide hydrogen bonded columns of tris(4-halophenyl)benzene-1,3,5-tricarboxamides into porous materials via halogen...halogen interactions.
Authors of publication	Rajput, Lalit; Chernyshev, Vladimir V.; Biradha, Kumar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6530 - 6532
a	7.1319 ± 0.0003 Å
b	25.1912 ± 0.0012 Å
c	25.679 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4613.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1268
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112794.cif
112091	2014-04-29	cif/ Adding structures of 7112791, 7112792, 7112793, 7112794 via cif-deposit CGI script.	7112794.cif