Crystallography Open Database

Information card for entry 4074198

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Structure parameters

Formula	C61 H50 Cl N5 Th
Calculated formula	C61 H50 Cl N5 Th
SMILES	[Th]1(Cl)(n2cccc2C(c2ccccc2)(c2ccccc2)c2n(c(cc2)C(c2ccccc2)(c2ccccc2)c2n1ccc2)C)n1cccc1C(c1ccccc1)(c1ccccc1)c1n(ccc1)C
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	38.78 ± 0.03 Å
b	10.427 ± 0.007 Å
c	12.221 ± 0.008 Å
α	90°
β	104.467 ± 0.01°
γ	90°
Cell volume	4785 ± 6 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4074198.cif
178630	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.	4074198.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074198.cif
48245	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074198 via cif-deposit CGI script.	4074198.cif