Crystallography Open Database

Information card for entry 7223994

Preview

Coordinates	7223994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 Cu F6 N8 O12 P
Calculated formula	C52 H44 Cu F6 N8 O12 P
SMILES	[Cu]12([N](c3c([N]1=Cc1cc(N(=O)=O)c(OCC=C)cc1)cccc3)=Cc1cc(N(=O)=O)c(OCC=C)cc1)[N](c1c([N]2=Cc2cc(N(=O)=O)c(OCC=C)cc2)cccc1)=Cc1cc(N(=O)=O)c(OCC=C)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Metal-templated synthesis of intertwined, functionalized strands as precursors to molecularly woven materials
Authors of publication	Wadhwa, Natasha R.; Hughes, Neil C.; Hachem, Jaafar A.; Mezei, Gellert
Journal of publication	RSC Adv.
Year of publication	2016
a	15.2157 ± 0.0002 Å
b	14.5593 ± 0.0002 Å
c	22.9542 ± 0.0003 Å
α	90°
β	102.021 ± 0.001°
γ	90°
Cell volume	4973.53 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0673
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
174843 (current)	2016-01-23	cif/ Adding structures of 7223992, 7223993, 7223994, 7223995 via cif-deposit CGI script.	7223994.cif