Crystallography Open Database

Information card for entry 1550098

Preview

Coordinates	1550098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H58 Cl2 N10 O8 Pd
Calculated formula	C52 H58 Cl2 N10 O8 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccc(/N=N/c2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2)cc1)[n]1ccc(/N=N/c2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2)cc1.N#CC.N#CC
Title of publication	Influence of Metal Coordination and Light Irradiation on Hierarchical Self-Assembly Processes
Authors of publication	Kartha, Kalathil K.; Allampally, Naveen Kumar; Politi, Antiope T.; Prabhu, Deepak Dayanandan; Ouchi, Hayato; Albuquerque, Rodrigo Q.; Yagai, Shiki; Fernandez, Gustavo
Journal of publication	Chemical Science
Year of publication	2019
a	10.6996 ± 0.0003 Å
b	11.6143 ± 0.0004 Å
c	11.6936 ± 0.0004 Å
α	73.834 ± 0.0008°
β	68.49 ± 0.0008°
γ	74.621 ± 0.0009°
Cell volume	1276.66 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211643 (current)	2018-10-26	cif/ Adding structures of 1550098 via cif-deposit CGI script.	1550098.cif