Crystallography Open Database

Information card for entry 4516863

Preview

Coordinates	4516863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H62 Br4 Cl2 O3 P2 Pd2
Calculated formula	C71 H62 Br4 Cl2 O3 P2 Pd2
Title of publication	Synthesis and Catalytic Applications of a Triptycene-Based Monophosphine Ligand for Palladium-Mediated Organic Transformations.
Authors of publication	Leung, Franco King-Chi; Ishiwari, Fumitaka; Shoji, Yoshiaki; Nishikawa, Tsuyoshi; Takeda, Ryohei; Nagata, Yuuya; Suginome, Michinori; Uozumi, Yasuhiro; Yamada, Yoichi M. A.; Fukushima, Takanori
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	5
Pages of publication	1930 - 1937
a	12.3561 ± 0.0009 Å
b	21.5867 ± 0.0016 Å
c	25.9119 ± 0.0019 Å
α	90°
β	97.685 ± 0.001°
γ	90°
Cell volume	6849.3 ± 0.9 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	7
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	0.044
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
239602 (current)	2019-11-24	cif/ Adding structures of 4516863 via cif-deposit CGI script.	4516863.cif