Crystallography Open Database

Information card for entry 4514170

Preview

Coordinates	4514170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Cl Co N4 O4
Calculated formula	C34 H30 Cl Co N4 O4
SMILES	[Co]12([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)(Cc1ccccc1)Cc1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Formation of Alkanes by Aerobic Carbon‒Carbon Bond Coupling Reactions Catalyzed by a Phosphovanadomolybdic Acid
Authors of publication	Somekh, Miriam; Cohen, Hagai; Diskin-Posner, Yael; Shimon, Linda J. W.; Carmieli, Raanan; Rosenberg, Jeffrey N.; Neumann, Ronny
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	2725
a	17.0978 ± 0.0005 Å
b	15.1411 ± 0.0005 Å
c	22.9374 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5938 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.039
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198935 (current)	2017-07-25	cif/ Adding structures of 4514170 via cif-deposit CGI script.	4514170.cif