Crystallography Open Database

Information card for entry 4088157

Preview

Coordinates	4088157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H44 Fe I2 P2 Pd
Calculated formula	C26 H44 Fe I2 P2 Pd
SMILES	[I-].[Fe]12345678([c]9([cH]8[cH]1[cH]2[cH]39)[P]1(C(C)(C)C)C(C)(C)C)[cH]2[cH]7[cH]6[cH]5[c]42[P](C(C)(C)C)(C(C)(C)C)[Pd]1I
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	11.9955 ± 0.0007 Å
b	19.6035 ± 0.0011 Å
c	26.1547 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6150.4 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.297
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.	4088157.cif