Crystallography Open Database

Information card for entry 4513917

Preview

Coordinates	4513917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 N2 O
Calculated formula	C29 H22 N2 O
SMILES	O=C(Nc1c2ncccc2ccc1)c1c(ccc2c1cccc2)C/C=C/c1ccccc1
Title of publication	Switch to Allylic Selectivity in Cobalt-Catalyzed Dehydrogenative Heck Reactions with Unbiased Aliphatic Olefins
Authors of publication	Maity, Soham; Kancherla, Rajesh; Dhawa, Uttam; Hoque, Ehtasimul; Pimparkar, Sandeep; Maiti, Debabrata
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	5493
a	13.936 ± 0.008 Å
b	8.669 ± 0.004 Å
c	18.401 ± 0.01 Å
α	90°
β	104.393 ± 0.007°
γ	90°
Cell volume	2153 ± 2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1068
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4513917.cif
184672	2016-07-27	cif/ Adding structures of 4513917 via cif-deposit CGI script.	4513917.cif