Crystallography Open Database

Information card for entry 4308639

Preview

Coordinates	4308639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H103 Al3 N4 O9
Calculated formula	C66 H103 Al3 N4 O9
Title of publication	Reaction of LAlH2 with tert-Butyl Hydrogenperoxide under C-H Bond Activation and Substitution Leads to the Formation of a Pentacoordinated tert-Butylperoxo Aluminum Compound
Authors of publication	S. Shravan Kumar; Sanjay Singh; Herbert W. Roesky; Jörg Magull
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1199 - 1201
a	13.6221 ± 0.0009 Å
b	14.5119 ± 0.0008 Å
c	18.5448 ± 0.001 Å
α	89.609 ± 0.004°
β	80.735 ± 0.005°
γ	67.62 ± 0.005°
Cell volume	3339.7 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
179124 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/86.	4308639.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308639.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308639.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308639.cif