Crystallography Open Database

Information card for entry 4064066

Preview

Coordinates	4064066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H60 Al4 O8
Calculated formula	C56 H50 Al4 O8
Title of publication	Revisiting the Aufbau Reaction with Acetylene: Further Insights from Experiment and Theory
Authors of publication	Karpiniec, Samuel S.; McGuinness, David S.; Gardiner, Michael G.; Yates, Brian F.; Patel, Jim
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	6
Pages of publication	1569
a	12.819 ± 0.003 Å
b	15.402 ± 0.0009 Å
c	13.343 ± 0.0009 Å
α	90°
β	92.923 ± 0.002°
γ	90°
Cell volume	2631 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2063
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.775 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178502 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40.	4064066.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064066.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064066.cif
32773	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064066, 4064067 via cif-deposit CGI script.	4064066.cif