Crystallography Open Database

Information card for entry 1520696

1520695 << 1520696 >> 1520697

Preview

Coordinates	1520696.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	man666.01
Formula	C41 H32 N2 O
Calculated formula	C41 H32 N2 O
Title of publication	RhI/RhIIIcatalyst-controlled divergent aryl/heteroaryl C‒H bond functionalization of picolinamides with alkynes
Authors of publication	Martínez, Ángel Manu; Echavarren, Javier; Alonso, Inés; Rodríguez, Nuria; Gómez Arrayás, Ramón; Carretero, Juan C.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5802
a	9.7137 ± 0.0007 Å
b	21.2283 ± 0.0015 Å
c	30.357 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6259.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170929 (current)	2015-12-09	cif/ Updating files of 1520695, 1520696, 1520697, 1520698, 1520699, 1520700 Original log message: Adding full bibliography for 1520695--1520700.cif.	1520696.cif
139790	2015-06-30	cif/ Adding structures of 1520695, 1520696, 1520697, 1520698, 1520699, 1520700 via cif-deposit CGI script.	1520696.cif