Crystallography Open Database

Information card for entry 4110983

Preview

Coordinates	4110983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H71 Al Cl2 N5 O4 P
Calculated formula	C49 H71 Al Cl2 N5 O4 P
SMILES	[Al]123([N](Cc4c(c(C)cc(C)c4)O1)(Cc1c(c(C)cc(C)c1)O2)Cc1c(c(C)cc(C)c1)O3)Oc1ccccc1.C(C)(C)N1CC[N+]23CCN(C(C)C)P13N(C(C)C)CC2.C(Cl)Cl
Title of publication	Facile Synthesis of Monomeric Alumatranes
Authors of publication	Weiping Su; Youngjo Kim; Arkady Ellern; Ilia A. Guzei; John G. Verkade
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13727 - 13735
a	13.024 ± 0.006 Å
b	18.322 ± 0.008 Å
c	20.516 ± 0.01 Å
α	90°
β	96.352 ± 0.009°
γ	90°
Cell volume	4866 ± 4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
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	0.0978
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.1999
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
178880 (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 4/11/09.	4110983.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4110983.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110983.cif
60506	2012-06-15	cif/ Adding structures of 4110983 via cif-deposit CGI script.	4110983.cif