Crystallography Open Database

Information card for entry 1554188

Preview

Coordinates	1554188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H55 B F24 Fe P2 Pd
Calculated formula	C61 H55 B F24.006 Fe P2 Pd
Title of publication	Room-Temperature Benzylic Alkylation of Benzylic Carbonates: Improvement of Palladium Catalyst and Mechanistic Study
Authors of publication	Kuwano, Ryoichi; Yokogi, Masashi; Sakai, Ken; Masaoka, Shigeyuki; Miura, Takashi; Won, Sungyong
Journal of publication	Organic Process Research & Development
Year of publication	2019
Journal volume	23
Journal issue	8
Pages of publication	1568
a	18.908 ± 0.003 Å
b	17.101 ± 0.002 Å
c	38.301 ± 0.005 Å
α	90°
β	97.4 ± 0.002°
γ	90°
Cell volume	12281 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
276324 (current)	2022-06-28	cif/1/55/41/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 1554188.	1554188.cif
236751	2019-11-24	cif/ Adding structures of 1554188 via cif-deposit CGI script.	1554188.cif