Crystallography Open Database

Information card for entry 4516894

Preview

Coordinates	4516894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H50 Br2 N6 Pd
Calculated formula	C30 H50 Br2 N6 Pd
SMILES	[Pd](Br)(Br)(=C1N(CC=C)C=NN1[C@@H]1[C@@H](CC[C@H](C1)C)C(C)C)=C1N(C=NN1[C@H]1C[C@@H](CC[C@H]1C(C)C)C)CC=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	7.715 ± 0.004 Å
b	7.865 ± 0.004 Å
c	14.299 ± 0.007 Å
α	101.479 ± 0.008°
β	95.384 ± 0.005°
γ	90.079 ± 0.007°
Cell volume	846.4 ± 0.7 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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.	4516894.cif