Crystallography Open Database

Information card for entry 4516898

Preview

Coordinates	4516898.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(C=NN1[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)Cc1ccccc1)=C1N(C=NN1[C@H]1[C@@H](C(C)C)CC[C@H](C)C1)Cc1ccccc1
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	9.734 ± 0.006 Å
b	20.3275 ± 0.001 Å
c	11.937 ± 0.007 Å
α	90°
β	109.531 ± 0.008°
γ	90°
Cell volume	2226 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0887
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1766
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
276342 (current)	2022-06-28	cif/4/51/68/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 4516898.	4516898.cif
239622	2019-11-24	cif/ Adding structures of 4516893, 4516894, 4516895, 4516896, 4516897, 4516898, 4516899, 4516900 via cif-deposit CGI script.	4516898.cif