Crystallography Open Database

Information card for entry 4068528

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Structure parameters

Formula	C18 H27 N3
Calculated formula	C18 H27 N3
SMILES	c1(cc(cc(c1N1[C]N(C=C1)CCNC(C)(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	9.3823 ± 0.0003 Å
b	9.6495 ± 0.0004 Å
c	10.007 ± 0.0004 Å
α	83.027 ± 0.002°
β	88.846 ± 0.002°
γ	74.717 ± 0.002°
Cell volume	867.41 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068528.cif
178575	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.	4068528.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068528.cif
39825	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068528 via cif-deposit CGI script.	4068528.cif