Crystallography Open Database

Information card for entry 7016823

Preview

Coordinates	7016823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127.5 H119 Br2 N4 O8 Pd
Calculated formula	C127.5 H119 Br2 N4 O8 Pd
Title of publication	Calix[4]arenes with one and two N-linked imidazolium units as precursors of N-heterocyclic carbene complexes. Coordination chemistry and use in Suzuki-Miyaura cross-coupling.
Authors of publication	Brenner, Eric; Matt, Dominique; Henrion, Mickaël; Teci, Matthieu; Toupet, Loïc
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	38
Pages of publication	9889 - 9898
a	21.6895 ± 0.0004 Å
b	21.7815 ± 0.0003 Å
c	23.3319 ± 0.0004 Å
α	90°
β	106.156 ± 0.002°
γ	90°
Cell volume	10587.4 ± 0.3 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1037
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	0.799
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7016823.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016823.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016823.cif
28084	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7016822, 7016823 via cif-deposit CGI script.	7016823.cif