Crystallography Open Database

Information card for entry 1557590

Preview

Coordinates	1557590.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl- 1H-indazol-3-yl]ferrocene
Formula	C29 H28 Fe2 N2
Calculated formula	C29 Fe2 N2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C1\CCCc2c1n(nc2[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Synthesis and Crystal Structure of (E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl- 1H-indazol-3-yl]ferrocene, C29H28Fe2N2
Authors of publication	Bozak, Richard E.; Coleman, Thomas; Husebye, Steinar; Lindeman, Sergey V.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	842 - 844
a	9.788 ± 0.003 Å
b	10.185 ± 0.006 Å
c	11.213 ± 0.003 Å
α	83.82 ± 0.04°
β	81.25 ± 0.02°
γ	85.72 ± 0.04°
Cell volume	1096.5 ± 0.8 Å³
Ambient diffraction temperature	103 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249324 (current)	2020-03-12	cif/ Adding structures of 1557590 via cif-deposit CGI script.	1557590.cif