Crystallography Open Database

Information card for entry 4086938

Preview

Coordinates	4086938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H43 Cl Fe Ni P2
Calculated formula	C29 H43 Cl Fe Ni P2
SMILES	[Ni]1(Cl)([P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)c1c(cccc1)C
Title of publication	Evaluating 1,1′-Bis(phosphino)ferrocene Ancillary Ligand Variants in the Nickel-Catalyzed C‒N Cross-Coupling of (Hetero)aryl Chlorides
Authors of publication	Clark, Jillian S. K.; Voth, Christopher N.; Ferguson, Michael J.; Stradiotto, Mark
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	679
a	19.3202 ± 0.0003 Å
b	8.0126 ± 0.0001 Å
c	19.7901 ± 0.0003 Å
α	90°
β	108.013 ± 0.0005°
γ	90°
Cell volume	2913.44 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0226
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193618 (current)	2017-03-04	cif/ Updating files of 4086938 Original log message: Adding full bibliography for 4086938.cif.	4086938.cif
190552	2017-01-16	cif/ Adding structures of 4086938 via cif-deposit CGI script.	4086938.cif