Crystallography Open Database

Information card for entry 4068530

Preview

Coordinates	4068530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 Al N3 O
Calculated formula	C28 H42 Al N3 O
SMILES	[Al](OC(c1ccccc1)c1n(cc[n+]1CCNC(C)(C)C)c1c(cc(cc1C)C)C)(C)(C)C
Title of publication	Synthesis and Structure of an Amino-Linked N-Heterocyclic Carbene and the Reactivity of its Aluminum Adduct
Authors of publication	Shih, Wei-Chih; Wang, Chun-Han; Chang, Yang-Ting; Yap, Glenn P. A.; Ong, Tiow-Gan
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	4
Pages of publication	1060
a	9.6323 ± 0.0003 Å
b	12.535 ± 0.0004 Å
c	13.8141 ± 0.0007 Å
α	108.364 ± 0.002°
β	108.548 ± 0.002°
γ	103.388 ± 0.001°
Cell volume	1395.02 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178575 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85.	4068530.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068530.cif
39831	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068530 via cif-deposit CGI script.	4068530.cif