Crystallography Open Database

Information card for entry 4087640

Preview

Coordinates	4087640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Fe2 N2 S
Calculated formula	C28 H28 Fe2 N2 S
SMILES	C1N(C)c2c([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)sc(c2N(C1)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	Ferrocenes Bridged by Ethylenediamino Thiophene: Varying Charge Transfer Properties in a Series of 3,4-Di-N-substituted 2,5-Diferrocenyl Thiophenes
Authors of publication	Speck, J. Matthäus; Korb, Marcus; Schade, Alexander; Spange, Stefan; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3788
a	19.8701 ± 0.0005 Å
b	17.2782 ± 0.0005 Å
c	12.7919 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4391.7 ± 0.2 Å³
Cell temperature	110.1 ± 0.14 K
Ambient diffraction temperature	110 ± 0.14 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
236894 (current)	2019-11-24	cif/ Adding structures of 4087637, 4087638, 4087639, 4087640 via cif-deposit CGI script.	4087640.cif