Crystallography Open Database

Information card for entry 4339794

Preview

Coordinates	4339794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 Al N O5
Calculated formula	C36 H52 Al N O5
SMILES	[Al]123([N](Cc4c(c(C(C)(C)C)cc(C)c4)O1)(Cc1c(c(C(C)(C)C)cc(C)c1)O2)Cc1c(c(C(C)(C)C)cc(C)c1)O3)[OH2].O
Title of publication	Steric stabilization of a monomeric proalumatrane: experimental and theoretical studies.
Authors of publication	Su, Weiping; Kobayashi, Junji; Ellern, Arkady; Kawashima, Takayuki; Verkade, John G.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7953 - 7959
a	13.702 ± 0.004 Å
b	11.208 ± 0.003 Å
c	23.007 ± 0.007 Å
α	90°
β	90.944 ± 0.005°
γ	90°
Cell volume	3532.8 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339794.cif
117544	2014-06-15	cif/ Adding structures of 4339794 via cif-deposit CGI script.	4339794.cif