Crystallography Open Database

Information card for entry 1544199

Preview

Coordinates	1544199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H55 B2 F8 N6 O2 Pd
Calculated formula	C60 H55 B2 F8 N6 O2 Pd
Title of publication	Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.
Authors of publication	Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	85 - 90
a	13.2547 ± 0.0002 Å
b	14.2678 ± 0.0003 Å
c	15.5271 ± 0.0003 Å
α	95.506 ± 0.007°
β	93.223 ± 0.007°
γ	105.522 ± 0.007°
Cell volume	2805.98 ± 0.14 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2357
Weighted residual factors for all reflections included in the refinement	0.2542
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196311 (current)	2017-05-06	cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif.	1544199.cif
191529	2017-02-04	cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif.	1544199.cif
186770	2016-09-25	cif/ Adding structures of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 via cif-deposit CGI script.	1544199.cif