Crystallography Open Database

Information card for entry 7021928

7021927 << 7021928 >> 7021929

Preview

Coordinates	7021928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 Fe
Calculated formula	C31 H20 Fe
SMILES	[Fe]12345678([c]9([cH]3[cH]1[cH]2[cH]49)c1cc2c3c4c9c(Cc14)ccc1c9c4c3c(C2)ccc4C1)[cH]1[cH]5[cH]7[cH]6[cH]81
Title of publication	Sumanenylferrocenes and their solid state self-assembly.
Authors of publication	Topolinski, Berit; Schmidt, Bernd M.; Higashibayashi, Shuhei; Sakurai, Hidehiro; Lentz, Dieter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	38
Pages of publication	13809 - 13812
a	7.624 ± 0.003 Å
b	27.809 ± 0.008 Å
c	9.57 ± 0.003 Å
α	90 ± 0°
β	102.692 ± 0.004°
γ	90 ± 0°
Cell volume	1979.4 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1137
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
179924 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19.	7021928.cif
88878	2013-10-09	cif/ Adding structures of 7021927, 7021928 via cif-deposit CGI script.	7021928.cif