Crystallography Open Database

Information card for entry 7042931

Preview

Coordinates	7042931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H68 Cu F12 N11 O7 P2
Calculated formula	C53 H64 Cu F12 N11 O7 P2
SMILES	[Cu]123([NH]4CC[NH]1CC[NH]2Cc1ccc(OCC(=O)NCc2cccc(c2)CNC(=O)COc2ccc(cc2)C4)cc1)[n]1c(c2[n]3ccc(c2)C(=O)NCCC)cc(cc1)C(=O)NCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.C(#N)C.CO
Title of publication	Threading of various ‘U’ shaped bidentate axles into a heteroditopic macrocyclic wheel via NiII/ CuII templation
Authors of publication	Ghosh, Pradyut; Nandi, Mandira; Santra, Saikat; Akhuli, Bidyut
Journal of publication	Dalton Trans.
Year of publication	2017
a	12.872 ± 0.006 Å
b	16.09 ± 0.007 Å
c	28.825 ± 0.012 Å
α	90°
β	95.239 ± 0.011°
γ	90°
Cell volume	5945 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
196570 (current)	2017-05-09	cif/ Adding structures of 7042930, 7042931, 7042932 via cif-deposit CGI script.	7042931.cif