Crystallography Open Database

Information card for entry 7133289

Preview

Coordinates	7133289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 Br4 Cl2 N6 O0.5 Pd2
Calculated formula	C28 H33 Br4 Cl2 N6 O0.5 Pd2
SMILES	C1(N(c2cc(ccc2N1CC)N1C=CN(C1=[Pd]([n]1cc(ccc1)Cl)(Br)Br)CC)CC)=[Pd]([n]1cc(ccc1)Cl)(Br)Br.C(C)O
Title of publication	Cooperativity between metal centers in homobimetallic Pd<sup>II</sup>-NHC complexes: catalytic potential towards hydrodefluorination.
Authors of publication	Kumar, Shashi; Singh, Dushyant; Rit, Arnab
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	60
Pages of publication	7761 - 7764
a	29.2 ± 0.002 Å
b	8.5804 ± 0.0006 Å
c	28.6903 ± 0.0018 Å
α	90°
β	93.068 ± 0.003°
γ	90°
Cell volume	7178 ± 0.8 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	7
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	0.0426
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7133289.cif
293707	2024-08-05	cif/ Updating files of 7133289 Original log message: Adding full bibliography for 7133289.cif.	7133289.cif
293335	2024-07-10	cif/ Adding structures of 7133289 via cif-deposit CGI script.	7133289.cif