Crystallography Open Database

Information card for entry 7700626

Preview

Coordinates	7700626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Br0.43 Cl1.57 N6 Pd
Calculated formula	C40 H46 Br0.428 Cl1.572 N6 Pd
Title of publication	Synthesis and structural characterization of 20-membered macrocyclic rings bearing trans-chelating bis(N-heterocyclic carbene) ligands and the catalytic activity of their palladium(ii) complexes.
Authors of publication	Thapa, Rajesh; Kilyanek, Stefan M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	33
Pages of publication	12577 - 12590
a	12.462 ± 0.017 Å
b	10.751 ± 0.015 Å
c	14.335 ± 0.019 Å
α	90°
β	103.665 ± 0.019°
γ	90°
Cell volume	1866 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.248
Weighted residual factors for all reflections included in the refinement	0.2636
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
223980 (current)	2019-11-07	cif/ Updating files of 7700623, 7700624, 7700625, 7700626, 7700627 Original log message: Adding full bibliography for 7700623--7700627.cif.	7700626.cif
217224	2019-07-24	cif/ Adding structures of 7700623, 7700624, 7700625, 7700626, 7700627 via cif-deposit CGI script.	7700626.cif