Crystallography Open Database

Information card for entry 4068688

Preview

Coordinates	4068688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N3
Calculated formula	C19 H22 N3
SMILES	C(=N\c1ccccc1)(/NC1=CCCCC1)Nc1ccccc1
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	11.7513 ± 0.0018 Å
b	16.702 ± 0.003 Å
c	17.037 ± 0.003 Å
α	90°
β	92.995 ± 0.003°
γ	90°
Cell volume	3339.3 ± 1 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	3
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	0.1817
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4068688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068688.cif
39928	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068688 via cif-deposit CGI script.	4068688.cif