Crystallography Open Database

Information card for entry 1551170

Preview

Coordinates	1551170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H54 F3 N Ni P2
Calculated formula	C41 H54 F3 N Ni P2
SMILES	FC(F)(F)c1ccc(cc1)[Ni]1([n]2ccc3c2cccc3)[P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1
Title of publication	Nickel-Catalyzed Decarbonylation of N-Acylated N-Heteroarenes
Authors of publication	Tobisu, Mamoru; Morioka, Toshifumi; Nakatani, Syun; Sakamoto, Yuki; Kodama, Takuya; Ogoshi, Sensuke; Chatani, Naoto
Journal of publication	Chemical Science
Year of publication	2019
a	16.8932 ± 0.0006 Å
b	36.282 ± 0.0011 Å
c	13.0079 ± 0.0005 Å
α	90°
β	103.787 ± 0.004°
γ	90°
Cell volume	7743.1 ± 0.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.2121
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1551170.cif
215595	2019-05-30	cif/ Adding structures of 1551170, 1551171 via cif-deposit CGI script.	1551170.cif