Crystallography Open Database

Information card for entry 7157566

Preview

Coordinates	7157566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Cl Fe2 N2 O2 P Pd2
Calculated formula	C44 H46 Cl Fe2 N2 O2 P Pd2
SMILES	[Cl]1[Pd]2([c]34[Fe]56789%10%11([c]3([cH]5[cH]6[cH]47)C3=[N]2[C@H](CO3)C(C)C)[cH]2[cH]8[cH]9[cH]%10[cH]%112)[P]([Pd]21[c]13[Fe]456789%10([c]1([cH]4[cH]5[cH]36)C1=[N]2[C@H](CO1)C(C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1
Title of publication	Planar chiral palladacycle precatalysts for asymmetric synthesis.
Authors of publication	Arthurs, Ross A.; Hughes, David L.; Richards, Christopher J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	28
Pages of publication	5466 - 5472
a	12.1801 ± 0.00012 Å
b	12.77485 ± 0.0001 Å
c	25.8213 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4017.77 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.015
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.0378
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255088 (current)	2020-08-06	cif/ Updating files of 7157566 Original log message: Adding full bibliography for 7157566.cif.	7157566.cif
253690	2020-07-03	cif/ Adding structures of 7157566 via cif-deposit CGI script.	7157566.cif