Crystallography Open Database

Information card for entry 4087974

Preview

Coordinates	4087974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H64 Fe P2
Calculated formula	C59 H64 Fe P2
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc2c3ccccc3C(c2c1)(CCCC)CCCC
Title of publication	2,7-Fluorenediyl-Bridged Complexes Containing Electroactive “Fe(η5-C5Me5)(κ2-dppe)C≡C‒” End Groups: Molecular Wires and Remarkable Nonlinear Electrochromes
Authors of publication	Malvolti, Floriane; Rouxel, Cédric; Triadon, Amédée; Grelaud, Guillaume; Richy, Nicolas; Mongin, Olivier; Blanchard-Desce, Mireille; Toupet, Loic; Razak, Fazira I. Abdul; Stranger, Robert; Samoc, Marek; Yang, Xinwei; Wang, Genmiao; Barlow, Adam; Cifuentes, Marie P.; Humphrey, Mark G.; Paul, Frédéric
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5418
a	10.666 ± 0.001 Å
b	19.22 ± 0.002 Å
c	23.791 ± 0.002 Å
α	90°
β	101.374 ± 0.009°
γ	90°
Cell volume	4781.4 ± 0.8 Å³
Cell temperature	261 ± 2 K
Ambient diffraction temperature	261 ± 2 K
Number of distinct elements	4
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	0.1771
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	0.685
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
237165 (current)	2019-11-24	cif/ Adding structures of 4087973, 4087974, 4087975 via cif-deposit CGI script.	4087974.cif