Crystallography Open Database

Information card for entry 4310743

Preview

Coordinates	4310743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 Al2 N3 O
Calculated formula	C19 H31 Al2 N3 O
SMILES	[Al]1(C)(C)[N](Cc2cccn2C(N1c1ccccc1)=[O][Al](C)(C)C)(C)C
Title of publication	Metal-Induced Coordination Inversion and Carbon-Nitrogen Bond Rearrangement. Structurally Characterized Phenyl Isocyanate Inserted into Aluminum Methyl Compounds and O- and N-Bound Aluminum Compounds
Authors of publication	Chia-Fu Tsai; Hsing-Jen Chen; Jr-Chiuan Chang; Cheng-Hsiang Hung; Chun-Chia Lai; Ching-Han Hu; Jui-Hsien Huang
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2183 - 2188
a	9.3229 ± 0.001 Å
b	13.55 ± 0.0015 Å
c	17.8097 ± 0.0019 Å
α	90°
β	91.595 ± 0.002°
γ	90°
Cell volume	2248.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1081
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	0.725
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
179146 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/07.	4310743.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310743.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310743.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310743.cif
2232	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310743 via cif-deposit CGI script.	4310743.cif