Crystallography Open Database

Information card for entry 4519376

4519375 << 4519376 >> 4519377

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Coordinates	4519376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 F6 N3 P Pd S
Calculated formula	C32 H36 F6 N3 P Pd S
SMILES	[Pd]1([N](=C(C(=[N]1c1c(cccc1C)C)C)C)c1c(cccc1C)C)(C)[N](=Cc1sccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Tunable “In-Chain” and “At the End of the Branches” Methyl Acrylate Incorporation in the Polyolefin Skeleton through Pd(II) Catalysis
Authors of publication	Alberoni, Chiara; D’Alterio, Massimo C.; Balducci, Gabriele; Immirzi, Barbara; Polentarutti, Maurizio; Pellecchia, Claudio; Milani, Barbara
Journal of publication	ACS Catalysis
Year of publication	2022
Journal volume	12
Journal issue	6
Pages of publication	3430 - 3443
a	20.3 ± 0.0019 Å
b	10.543 ± 0.003 Å
c	15.816 ± 0.002 Å
α	90°
β	109.54 ± 0.0012°
γ	90°
Cell volume	3190 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274232 (current)	2022-04-03	cif/ Adding structures of 4519376 via cif-deposit CGI script.	4519376.cif