Crystallography Open Database

Information card for entry 4310740

Preview

Coordinates	4310740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Al N3 O
Calculated formula	C16 H22 Al N3 O
SMILES	[Al]1([O]=C(N(c2ccccc2)Cc2n1ccc2)N(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	8.3661 ± 0.0012 Å
b	21.722 ± 0.003 Å
c	9.7502 ± 0.0014 Å
α	90°
β	102.323 ± 0.003°
γ	90°
Cell volume	1731.1 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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.	4310740.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310740.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310740.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.	4310740.cif
2229	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310740 via cif-deposit CGI script.	4310740.cif