Crystallography Open Database

Information card for entry 7247684

Preview

Coordinates	7247684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 Br2 N4 O Pd
Calculated formula	C31 H40 Br2 N4 O Pd
SMILES	[Pd](Br)(Br)([n]1ccccc1)=C1N(c2cc(C)c(C)cc2N1Cc1c(C)c(C)cc(C)c1C)CCN1CCOCC1
Title of publication	Plausible PEPPSI catalysts for direct C–H functionalization of five-membered heterocyclic bioactive motifs: synthesis, spectral, X-ray crystallographic characterizations and catalytic activity
Authors of publication	Bensalah, Donia; Mansour, Lamjed; Sauthier, Mathieu; Gurbuz, Nevin; Özdemir, Ismail; Beji, Lotfi; Gatri, Rafik; Hamdi, Naceur
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	45
Pages of publication	31386 - 31410
a	24.7681 ± 0.0012 Å
b	15.3486 ± 0.0011 Å
c	17.0756 ± 0.0011 Å
α	90°
β	100.464 ± 0.004°
γ	90°
Cell volume	6383.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1082
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
287484 (current)	2023-11-08	cif/ Adding structures of 7247684 via cif-deposit CGI script.	7247684.cif