Crystallography Open Database

Information card for entry 4068529

Preview

Coordinates	4068529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 Br Li N3 O
Calculated formula	C22 H35 Br Li N3 O
SMILES	Br[Li]1([NH](C(C)(C)C)CCN2C=1N(C=C2)c1c(cc(cc1C)C)C)[O]1CCCC1
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	12.1381 ± 0.0005 Å
b	14.1671 ± 0.0005 Å
c	14.4333 ± 0.0005 Å
α	91.415 ± 0.002°
β	106.716 ± 0.002°
γ	95.938 ± 0.002°
Cell volume	2360.47 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4068529.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068529.cif
39828	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068529 via cif-deposit CGI script.	4068529.cif