Crystallography Open Database

Information card for entry 4101596

Preview

Coordinates	4101596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H30 N2 Ni O3
Calculated formula	C22.5 H30 N2 Ni O3
Title of publication	Nickel-Catalyzed {[}4+2] Cycloaddition of Enones with Alkynes
Authors of publication	Koyama, Ichiro; Kurahashi, Takuya; Matsubara, Seijiro
Journal of publication	JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Year of publication	2009
Journal volume	131
Journal issue	4
Pages of publication	1350
a	10.5195 ± 0.0018 Å
b	10.9929 ± 0.0017 Å
c	11.5575 ± 0.0015 Å
α	66.224 ± 0.008°
β	67.551 ± 0.008°
γ	76.882 ± 0.009°
Cell volume	1126.2 ± 0.3 Å³
Cell temperature	153.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4101596.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101596.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101596.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4101596.cif
916	2009-12-07	cif/4/ Adding data from JACS-2009_4/.	4101596.cif