Crystallography Open Database

Information card for entry 1508163

Preview

Coordinates	1508163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H176 Cl F49 Fe5 N32 O18.5 P8
Calculated formula	C169.5 H176 Cl F48 Fe5 N32 O15 P8
SMILES	[Fe]12345[n]6c7ccc(c6)CCc6c[n]8[Fe]9%10%11%12[N](=Cc8cc6)CCOCCOCC[N]9=Cc6[n]%10cc(cc6)CCc6c[n]8[Fe]9%10%13%14[n]%15c(c8cc6)ccc(c%15)CCc6c[n]8[Fe]%15%16%17%18[N](=Cc8cc6)CCOCCOCC[N]%15=Cc6[n]%16cc(cc6)CCc6c[n]8[Fe]%15%16%19%20[n]%21c(c8cc6)ccc(c%21)CCc6c[n]1c(cc6)C=[N]2CCOCCOCC[N]3=Cc1[n]4cc(cc1)CCc1c[n]%11c(cc1)c1[n]%12cc(cc1)CCc1c[n]9c(cc1)C=[N]%10CCOCCOCC[N]%13=Cc1[n]%14cc(cc1)CCc1c[n]%17c(cc1)c1[n]%18cc(cc1)CCc1c[n]%15c(cc1)C=[N]%16CCOCCOCC[N]%19=Cc1[n]%20cc(cc1)CCc1c[n]5c7cc1.[Cl-].[P](F)(F)(F)(F)([F-])F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.O.O.O.OC.OC.OC
Title of publication	A synthetic molecular pentafoil knot.
Authors of publication	Ayme, Jean-François; Beves, Jonathon E.; Leigh, David A.; McBurney, Roy T.; Rissanen, Kari; Schultz, David
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	1
Pages of publication	15 - 20
a	23.444 ± 0.005 Å
b	36.333 ± 0.007 Å
c	29.094 ± 0.007 Å
α	90°
β	105.335 ± 0.005°
γ	90°
Cell volume	23900 ± 9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.2497
Residual factor for significantly intense reflections	0.1382
Weighted residual factors for significantly intense reflections	0.35
Weighted residual factors for all reflections included in the refinement	0.4217
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508163.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508163.cif
62709	2012-07-09	cif/ Adding structures of 1508163 via cif-deposit CGI script.	1508163.cif