Crystallography Open Database

Information card for entry 4111220

Preview

Coordinates	4111220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H92 O4 P3 W
Calculated formula	C62 H92 O4 P3 W
Title of publication	p-tert-Butylcalix[4]arene Complexes of Molybdenum and Tungsten: Reactivity of the Calixarene Methylene CH Bond and the Facile Migration of the Metal around the Phenolic Rim of the Calixarene
Authors of publication	Daniela Buccella; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16358 - 16364
a	13.0107 ± 0.0006 Å
b	13.963 ± 0.0006 Å
c	18.9093 ± 0.0009 Å
α	85.017 ± 0.001°
β	74.521 ± 0.001°
γ	67.578 ± 0.001°
Cell volume	3059.9 ± 0.2 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 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	0.0593
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178883 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/12.	4111220.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111220.cif
60745	2012-06-18	cif/ Adding structures of 4111220 via cif-deposit CGI script.	4111220.cif