Crystallography Open Database

Information card for entry 4087747

Preview

Coordinates	4087747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 N P2 Pd
Calculated formula	C29 H39 N P2 Pd
SMILES	[Pd]12[P](c3c(c4[cH]2c(cnc4)c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C
Title of publication	Tuning of Metal Complex Electronics and Reactivity by Remote Lewis Acid Binding to π-Coordinated Pyridine Diphosphine Ligands
Authors of publication	Horak, Kyle T.; VanderVelde, David G.; Agapie, Theodor
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4753
a	8.6112 ± 0.0007 Å
b	17.8635 ± 0.0016 Å
c	8.8154 ± 0.0011 Å
α	90°
β	99.464 ± 0.004°
γ	90°
Cell volume	1337.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1325
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	0.885
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236975 (current)	2019-11-24	cif/ Adding structures of 4087747 via cif-deposit CGI script.	4087747.cif