Crystallography Open Database

Information card for entry 4074276

Preview

Coordinates	4074276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 I N3
Calculated formula	C29 H26 I N3
SMILES	[I-].[n+]1(c(C2C(=C(C2=C)c2ncccc2)CN(c2ccccc2)c2ccccc2)cccc1)C
Title of publication	Regio- and Stereoselective Coupling of Heteroaryl-Substituted Alkynes: New Insights into the Mechanism of Zirconium-Mediated Cyclodimerization of Alkynes and a Facile Route to 3-Methylenecyclobutenes
Authors of publication	Song, Zhiquan; Li, Yuxue; Liu, Meina; Cong, Liqing; Liu, Yuanhong
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	21
Pages of publication	5035
a	11.6652 ± 0.0007 Å
b	14.2846 ± 0.0009 Å
c	30.317 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5051.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	0.85
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
178631 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/42.	4074276.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074276.cif
48281	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074276 via cif-deposit CGI script.	4074276.cif