Crystallography Open Database

Information card for entry 4110987

Preview

Coordinates	4110987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H160 Al6 Cl12 N4 O22
Calculated formula	C120 H160 Al6 Cl12 N4 O22
SMILES	c12C[N]34[Al](Oc1c(C)cc(C)c2)(Oc1c(C)cc(C)cc1C3)(Oc1c(C)cc(cc1C4)C)[OH][Al]1([OH2])([OH][Al]([OH2])([OH][Al]234[N](Cc5cc(cc(c5O2)C)C)(Cc2c(c(C)cc(C)c2)O3)Cc2c(c(C)cc(C)c2)O4)([OH]1)([OH2])[OH][Al]123[N](Cc4c(O1)c(C)cc(C)c4)(Cc1c(c(C)cc(C)c1)O2)Cc1c(c(C)cc(C)c1)O3)([OH][Al]123[N](Cc4c(c(C)cc(C)c4)O1)(Cc1c(O2)c(C)cc(C)c1)Cc1c(O3)c(C)cc(C)c1)[OH2].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(CCCC)C.C(Cl)Cl.C(Cl)Cl.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	27.854 ± 0.01 Å
b	25.16 ± 0.008 Å
c	18.562 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	13008 ± 8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
270074 (current)	2021-10-24	cif/4 Fixing Z values and formulae	4110987.cif
178880	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.	4110987.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 {}'	4110987.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110987.cif
60510	2012-06-15	cif/ Adding structures of 4110987 via cif-deposit CGI script.	4110987.cif