Crystallography Open Database

Information card for entry 4516900

Preview

Coordinates	4516900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 F6 N6 O4 Pd
Calculated formula	C42 H54 F6 N6 O4 Pd
SMILES	[Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)(=C1N(N=CN1Cc1ccccc1)[C@@H]1[C@@H](CC[C@H](C1)C)C(C)C)=C1N(N=CN1Cc1ccccc1)[C@H]1C[C@@H](CC[C@H]1C(C)C)C
Title of publication	Potent Anticancer Activity with High Selectivity of a Chiral Palladium N-Heterocyclic Carbene Complex.
Authors of publication	Kumar, Anuj; Naaz, Afsana; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Panda, Dulal; Ghosh, Prasenjit
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	8
Pages of publication	4632 - 4646
a	9.702 ± 0.003 Å
b	20.111 ± 0.006 Å
c	11.874 ± 0.004 Å
α	90°
β	109.578 ± 0.003°
γ	90°
Cell volume	2182.9 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.857
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239622 (current)	2019-11-24	cif/ Adding structures of 4516893, 4516894, 4516895, 4516896, 4516897, 4516898, 4516899, 4516900 via cif-deposit CGI script.	4516900.cif