Crystallography Open Database

Information card for entry 4109686

Preview

Coordinates	4109686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H45 F5 N O7 P
Calculated formula	C38 H37 F5 N O5 P
Title of publication	Synthesis of Tetra-ortho-substituted, Phosphorus-Containing and Carbonyl-Containing Biaryls Utilizing a Diels-Alder Approach
Authors of publication	Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9109 - 9116
a	24.6647 ± 0.0012 Å
b	19.1622 ± 0.0009 Å
c	16.6761 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7881.6 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178842 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96.	4109686.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109686.cif
58463	2012-05-28	cif/ Adding structures of 4109686 via cif-deposit CGI script.	4109686.cif