Crystallography Open Database

Information card for entry 4072874

Preview

Coordinates	4072874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H87 Al N4
Calculated formula	C61 H87 Al N4
SMILES	[Al]12([N](=C(C=C1C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)N(C(C2=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis of HC[(CBut)(NAr)]2Al (Ar = 2,6-Pri2C6H3) and Its Reaction with Isocyanides, a Bulky Azide, and H2O
Authors of publication	Li, Xiaofei; Cheng, Xiaoyan; Song, Haibin; Cui, Chunming
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	4
Pages of publication	1039
a	14.255 ± 0.002 Å
b	18.737 ± 0.003 Å
c	21.076 ± 0.003 Å
α	90°
β	91.189 ± 0.002°
γ	90°
Cell volume	5628.1 ± 1.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0922
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178617 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/28.	4072874.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072874.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072874.cif
46046	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072874 via cif-deposit CGI script.	4072874.cif