Crystallography Open Database

Information card for entry 1554749

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Coordinates	1554749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H120 B4 F16 N8 Pd2
Calculated formula	C152 H120 B4 F16 N8 Pd2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1ccc2c[n]1[Pd]13[n]4cc(c5ccc(cc5)c5c6CCc7c(c8ccc(c9ccc[n](c9)[Pd]([n]9cccc(c9)c9ccc(c%10c%11CCc%12c(c%13ccc2cc%13)cc(cc%12)CCc(cc%11)c%10)cc9)([n]2cccc(c2)c2ccc(c9c%10CCc%11c(c%12ccc(c%13ccc[n]3c%13)cc%12)cc(cc%11)CCc(cc%10)c9)cc2)[n]2cccc(c2)c2ccc(cc2)c2cc3ccc2CCc2ccc(cc2c2ccc(c9ccc[n]1c9)cc2)CC3)cc8)cc(cc7)CCc(cc6)c5)ccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Chiral self-sorting behaviour of [2.2]paracyclophane-based bis(pyridine) ligands
Authors of publication	Anhäuser, J.; Puttreddy, R.; Lorenz, Y.; Schneider, A.; Engeser, M.; Rissanen, K.; Lützen, A.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	8
Pages of publication	1226
a	32.9899 ± 0.0005 Å
b	32.9899 ± 0.0005 Å
c	14.3593 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	15627.7 ± 0.5 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2445
Weighted residual factors for all reflections included in the refinement	0.2598
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238098 (current)	2019-11-24	cif/ Adding structures of 1554748, 1554749, 1554750 via cif-deposit CGI script.	1554749.cif