Crystallography Open Database

Information card for entry 4088158

Preview

Coordinates	4088158.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	12.0625 ± 0.0004 Å
b	19.635 ± 0.0007 Å
c	26.2605 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6219.7 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0527
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	4088158.cif