Crystallography Open Database

Information card for entry 1513625

Preview

Coordinates	1513625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H114 Cl2 K2 N4 O4 Th2
Calculated formula	C86 H114 Cl2 K2 N4 O4 Th2
SMILES	[Th]12345678(N9[C]%102=CC=[C]39C(C)(c2c4c(ccc2)C([C]25=CC=[C]6(N12)C(C)(c1cccc(c71)C%10(C)C)C)(C)C)C)[Cl][Th]1234567([Cl]8)N8[C]92=CC=[C]38C(C)(C)c2c4c(ccc2)C(C)(C)[C]25=CC=[C]6(N12)C(C)(C)c1cccc(c71)C9(C)C.[K]([O]1CCCC1)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1.CCCCCC
Title of publication	Switchable π-coordination and C‒H metallation in small-cavity macrocyclic uranium and thorium complexes
Authors of publication	Arnold, Polly L.; Farnaby, Joy H.; White, Rebecca C.; Kaltsoyannis, Nikolas; Gardiner, Michael G.; Love, Jason B.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	756
a	10.5523 ± 0.0002 Å
b	18.0034 ± 0.0005 Å
c	23.5696 ± 0.0007 Å
α	90°
β	98.237 ± 0.002°
γ	90°
Cell volume	4431.5 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0904
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513625.cif
105090	2014-03-11	cif/ Adding structures of 1513623, 1513624, 1513625, 1513626, 1513627, 1513628, 1513629 via cif-deposit CGI script.	1513625.cif