Crystallography Open Database

Information card for entry 7036985

Preview

Coordinates	7036985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Br2 Fe P2 Si
Calculated formula	C18 H26 Br2 Fe P2 Si
SMILES	[c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)P(C(C)(C)C)[Si](P2C(C)(C)C)(Br)Br
Title of publication	[3]Ferrocenophanes with the bisphosphanotetryl bridge: inorganic rings on the way to tetrylenes.
Authors of publication	Kargin, Denis; Kelemen, Zsolt; Krekić, Kristijan; Maurer, Martin; Bruhn, Clemens; Nyulászi, László; Pietschnig, Rudolf
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2180 - 2189
a	6.4147 ± 0.0003 Å
b	17.8803 ± 0.0006 Å
c	18.9078 ± 0.001 Å
α	90°
β	99.599 ± 0.004°
γ	90°
Cell volume	2138.3 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0439
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176088 (current)	2016-02-05	cif/ Updating files of 7036984, 7036985, 7036986, 7036987 Original log message: Adding full bibliography for 7036984--7036987.cif.	7036985.cif
169881	2015-10-30	cif/ Adding structures of 7036984, 7036985, 7036986, 7036987 via cif-deposit CGI script.	7036985.cif