Crystallography Open Database

Information card for entry 1550752

Preview

Coordinates	1550752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H65 B F24 N2 O3 Pd
Calculated formula	C80.75 H62.6 B F23.875 N2 O2.75 Pd
SMILES	[Pd]12([N](=C3C(=[N]1c1c(cccc1C(C)C)C(C)C)C1c4c(C3c3c1cccc3)cccc4)c1c(cccc1C(C)C)C(C)C)[O]=C(OCc1occc1)CCC2.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F
Title of publication	Living (co)polymerization of ethylene and bio-based furfuryl acrylate using dibenzobarrelene derived α-diimine palladium catalysts
Authors of publication	Du, Cheng; Zhong, Liu; Gao, Jie; Zhong, Shuhuang; Liao, Heng; Gao, Haiyang; Wu, Qing
Journal of publication	Polymer Chemistry
Year of publication	2019
Journal volume	10
Journal issue	16
Pages of publication	2029
a	27.646 ± 0.002 Å
b	21.9906 ± 0.0011 Å
c	25.7467 ± 0.0016 Å
α	90°
β	90.474 ± 0.007°
γ	90°
Cell volume	15652.2 ± 1.7 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.1423
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2461
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
225341 (current)	2019-11-08	cif/ Updating files of 1550751, 1550752 Original log message: Adding full bibliography for 1550751--1550752.cif.	1550752.cif
217633	2019-08-21	cif/1: Fixing Z values and formulae	1550752.cif
214140	2019-03-16	cif/ Adding structures of 1550751, 1550752 via cif-deposit CGI script.	1550752.cif