Crystallography Open Database

Information card for entry 4074197

Preview

Coordinates	4074197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47.5 H51.5 N3 O3 Th
Calculated formula	C43 H41 N3 O3 Th
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	22.762 ± 0.016 Å
b	15.89 ± 0.009 Å
c	23.217 ± 0.012 Å
α	90°
β	94.75 ± 0.04°
γ	90°
Cell volume	8368 ± 9 Å³
Cell temperature	209 ± 2 K
Ambient diffraction temperature	209 ± 2 K
Number of distinct elements	5
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	0.1081
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4074197.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074197.cif
48244	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074197 via cif-deposit CGI script.	4074197.cif