Crystallography Open Database

Information card for entry 4068689

Preview

Coordinates	4068689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H30 Al N5
Calculated formula	C19 H30 Al N5
SMILES	[Al]1(C)(C)N(C(C)C)C(NC(C)C)=[N]1c1cc(C)nn1c1ccccc1
Title of publication	Alkyl Aluminum-Catalyzed Addition of Amines to Carbodiimides: A Highly Efficient Route to Substituted Guanidines
Authors of publication	Zhang, Wen-Xiong; Li, Dongzhen; Wang, Zitao; Xi, Zhenfeng
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	882
a	15.5417 ± 0.0016 Å
b	16.092 ± 0.0017 Å
c	19.0959 ± 0.0019 Å
α	90°
β	112.376 ± 0.002°
γ	90°
Cell volume	4416.2 ± 0.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178576 (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 4/06/86.	4068689.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068689.cif
39929	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068689 via cif-deposit CGI script.	4068689.cif