Crystallography Open Database

Information card for entry 4074199

Preview

Coordinates	4074199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H98 K N5 O4 Th
Calculated formula	C61 H50 K N5 Th
SMILES	[Th]123456(n7cccc7C(c7n(c(cc7)C(c7n1ccc7)(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)N(C)[CH]3=[CH]4[CH]5=[CH]6C(c1n2ccc1)(c1ccccc1)c1ccccc1.[K+]
Title of publication	Ring Opening and C−O and C−N Bond Cleavage by Transient Reduced Thorium Species
Authors of publication	Arunachalampillai, Athimoolam; Crewdson, Patrick; Korobkov, Ilia; Gambarotta, Sandro
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	16
Pages of publication	3856
a	17.67 ± 0.07 Å
b	29.83 ± 0.14 Å
c	25.61 ± 0.15 Å
α	90°
β	96.4 ± 0.3°
γ	90°
Cell volume	13415 ± 11 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1264
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178630 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/41.	4074199.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074199.cif
48246	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074199 via cif-deposit CGI script.	4074199.cif