Crystallography Open Database

Information card for entry 4082656

Preview

Coordinates	4082656.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2-ferrocenyl)cyclopenta[l]phenanthrene
Formula	C27 H20 Fe
Calculated formula	C27 H20 Fe
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1=Cc2c(C1)c1ccccc1c1ccccc21)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Charge Transfer Properties in Cyclopenta[l]phenanthrene Ferrocenyl Complexes
Authors of publication	Donoli, Alessandro; Bisello, Annalisa; Cardena, Roberta; Prinzivalli, Cristina; Crisma, Marco; Santi, Saverio
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1135
a	10.764 ± 0.0007 Å
b	15.7212 ± 0.0011 Å
c	11.9089 ± 0.0008 Å
α	90°
β	109.485 ± 0.007°
γ	90°
Cell volume	1899.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0993
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
178715 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26.	4082656.cif
106760	2014-03-16	cif/ Adding structures of 4082656, 4082657 via cif-deposit CGI script.	4082656.cif