Crystallography Open Database

Information card for entry 4516896

Preview

Coordinates	4516896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 Br2 N6 Pd
Calculated formula	C38 H54 Br2 N6 Pd
SMILES	[Pd](Br)(Br)(=C1N(N=CN1Cc1ccccc1)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)=C1N(N=CN1Cc1ccccc1)[C@@H]1C[C@@H](C)CC[C@@H]1C(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	11.565 ± 0.003 Å
b	13.039 ± 0.003 Å
c	13.719 ± 0.003 Å
α	98.396 ± 0.004°
β	95.925 ± 0.004°
γ	101.192 ± 0.003°
Cell volume	1989.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 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 all reflections	0.0564
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254431 (current)	2020-07-21	cif/4 Fixing Z values and formulae	4516896.cif
239622	2019-11-24	cif/ Adding structures of 4516893, 4516894, 4516895, 4516896, 4516897, 4516898, 4516899, 4516900 via cif-deposit CGI script.	4516896.cif