Crystallography Open Database

Information card for entry 4088161

Preview

Coordinates	4088161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H46 B Br Cl2 F20 Fe P2 Pd
Calculated formula	C51 H46 B Br Cl2 F20 Fe P2 Pd
SMILES	[Fe]12345678([c]9([P]%10(C(C)(C)C)C(C)(C)C)[cH]3[cH]4[cH]5[cH]69)[c]3([cH]1[cH]2[cH]8[cH]73)[P](C(C)(C)C)(C(C)(C)C)[Pd]%10Br.ClCCl.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Structural, Computational, and Spectroscopic Investigation of [Pd(κ3-1,1′-bis(di-tert-butylphosphino)ferrocenediyl)X]+ (X = Cl, Br, I) Compounds
Authors of publication	Blass, Brittany L.; Hernández Sánchez, Raúl; Decker, Victoria A.; Robinson, Michael J.; Piro, Nicholas A.; Kassel, W. Scott; Diaconescu, Paula L.; Nataro, Chip
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	4
Pages of publication	462
a	14.27 ± 0.0009 Å
b	20.0595 ± 0.0011 Å
c	18.9011 ± 0.0013 Å
α	90°
β	91.32 ± 0.002°
γ	90°
Cell volume	5409 ± 0.6 Å³
Cell temperature	176 ± 2 K
Ambient diffraction temperature	176 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
237319 (current)	2019-11-24	cif/ Adding structures of 4088154, 4088155, 4088156, 4088157, 4088158, 4088159, 4088160, 4088161, 4088162, 4088163 via cif-deposit CGI script.	4088161.cif