Crystallography Open Database

Information card for entry 7039040

Preview

Coordinates	7039040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Cu F3 O3 P4 S
Calculated formula	C36 H44 Cu P4
SMILES	[Cu]123[P]4(CCC[P]3(CCC[P]1(CCC[P]2(CCC4)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis of tetraphosphine macrocycles using copper(i) templates.
Authors of publication	Nell, Bryan P.; Swor, Charles D.; Henle, E. Adrian; Zakharov, Lev N.; Rinehart, N. Ian; Nathan, Aditya; Tyler, David R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	19
Pages of publication	8253 - 8264
a	13.207 ± 0.004 Å
b	13.207 ± 0.004 Å
c	10.681 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1863 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.2337
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
185544 (current)	2016-08-07	cif/ Updating files of 7039040 Original log message: Adding full bibliography for 7039040.cif.	7039040.cif
182171	2016-04-16	cif/ Adding structures of 7039040 via cif-deposit CGI script.	7039040.cif