Crystallography Open Database

Information card for entry 4087639

Preview

Coordinates	4087639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Fe2 N2 S
Calculated formula	C26 H20 Fe2 N2 S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]4[c]39c1sc(c2nccnc12)[c]12[Fe]349%10%11%12%13([cH]1[cH]4[cH]9[cH]23)[cH]1[cH]%10[cH]%12[cH]%11[cH]%131)[cH]1[cH]5[cH]8[cH]7[cH]61
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	11.3226 ± 0.0006 Å
b	13.716 ± 0.0007 Å
c	12.9074 ± 0.0006 Å
α	90°
β	93.875 ± 0.005°
γ	90°
Cell volume	1999.95 ± 0.17 Å³
Cell temperature	109.9 ± 0.2 K
Ambient diffraction temperature	109.9 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4087639.cif