Crystallography Open Database

Information card for entry 4118520

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Coordinates	4118520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H104 Ni2 O4 P4
Calculated formula	C63 H103 Ni2 O4 P4
Title of publication	Decarbonylative C-H Coupling of Azoles and Aryl Esters: Unprecedented Nickel Catalysis and Application to the Synthesis of Muscoride A
Authors of publication	Kazuma Amaike; Kei Muto; Junichiro Yamaguchi; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13573 - 13576
a	10.497 ± 0.003 Å
b	18.26 ± 0.004 Å
c	17.011 ± 0.004 Å
α	90°
β	107.278 ± 0.003°
γ	90°
Cell volume	3113.5 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.081
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118520.cif
76060	2013-03-15	cif/ Adding structures of 4118520 via cif-deposit CGI script.	4118520.cif