Crystallography Open Database

Information card for entry 7119638

7119637 << 7119638 >> 7119639

Preview

Coordinates	7119638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 Br2 N4 Pd2
Calculated formula	C44 H50 Br2 N4 Pd2
SMILES	[CH]12=[CH]3C=CC=C4C1[Pd]23(Br)=C1N(C2=CC=C[CH]3=[CH]5C2[Pd]35(=C2N4C=CN2c2c(cccc2C(C)C)C(C)C)Br)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	A hybrid carbocyclic/N-heterocyclic carbene ligand.
Authors of publication	Jandl, Christian; Pöthig, Alexander
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	13
Pages of publication	2098 - 2101
a	17.4798 ± 0.0014 Å
b	16.3475 ± 0.0013 Å
c	17.1405 ± 0.0014 Å
α	90°
β	110.78 ± 0.003°
γ	90°
Cell volume	4579.3 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0418
Weighted residual factors for all reflections included in the refinement	0.0431
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7119638.cif
191957	2017-02-10	cif/ Adding structures of 7119637, 7119638, 7119639, 7119640 via cif-deposit CGI script.	7119638.cif