Crystallography Open Database

Information card for entry 7021927

7021926 << 7021927 >> 7021928

Preview

Coordinates	7021927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H30 Fe
Calculated formula	C52 H30 Fe
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cc2Cc3ccc4Cc9ccc%10Cc1c1c%10c9c4c3c21)[c]1([cH]8[cH]7[cH]6[cH]51)c1cc2Cc3ccc4Cc5ccc6Cc1c1c6c5c4c3c21
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	15.7594 ± 0.0008 Å
b	11.2328 ± 0.0005 Å
c	18.3713 ± 0.0009 Å
α	90°
β	105.643 ± 0.002°
γ	90°
Cell volume	3131.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7021927.cif
88878	2013-10-09	cif/ Adding structures of 7021927, 7021928 via cif-deposit CGI script.	7021927.cif