Crystallography Open Database

Information card for entry 4068526

Preview

Coordinates	4068526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 Al N2 O
Calculated formula	C31 H39 Al N2 O
SMILES	[Al](OC(c1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1)(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	9.507 ± 0.0002 Å
b	15.8593 ± 0.0004 Å
c	19.3497 ± 0.0005 Å
α	90°
β	92.588 ± 0.001°
γ	90°
Cell volume	2914.46 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.115
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4068526.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068526.cif
39818	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068526 via cif-deposit CGI script.	4068526.cif