Crystallography Open Database

Information card for entry 4068527

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Structure parameters

Formula	C18 H28 Br N3
Calculated formula	C18 H28 Br N3
SMILES	[Br-].n1(c2c(cc(cc2C)C)C)c[n+](cc1)CCNC(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	8.7287 ± 0.0003 Å
b	17.7547 ± 0.0005 Å
c	12.5192 ± 0.0004 Å
α	90°
β	105.462 ± 0.001°
γ	90°
Cell volume	1869.95 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0479
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4068527.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.	4068527.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068527.cif
39822	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068527 via cif-deposit CGI script.	4068527.cif