Crystallography Open Database

Information card for entry 7001162

Preview

Coordinates	7001162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39.25 N8 O2.13
Calculated formula	C36 H39 N8 O2.125
Title of publication	Selective, catalytic aerobic oxidation of alcohols using CuBr2 and bifunctional triazine-based ligands containing both a bipyridine and a TEMPO group
Authors of publication	Lu, Zhengliang; Ladrak, Tim; Roubeau, Olivier; van der Toorn, John; Teat, Simon J.; Massera, Chiara; Gamez, Patrick; Reedijk, Jan
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	18
Pages of publication	3559 - 3570
a	12.0789 ± 0.0013 Å
b	17.5848 ± 0.0018 Å
c	17.6973 ± 0.0018 Å
α	63.904 ± 0.002°
β	78.702 ± 0.002°
γ	89.122 ± 0.002°
Cell volume	3299.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2203
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179708 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/11.	7001162.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001162.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001162.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001162.cif