Crystallography Open Database

Information card for entry 8102091

8102090 << 8102091 >> 8102092

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Coordinates	8102091.cif

Structure parameters

Common name	Et-Ferrotane (COD)
Chemical name	(η^4^-cyclo-octa-1,5-dien)-((+)-1,1'-bis((2R,4R)-2,4-diethyl-phosphotano)- ferrocene)-rhodium(I) tetrafluoroborate
Formula	C32 H48 B F4 Fe P2 Rh
Calculated formula	C32 H48 B F4 Fe P2 Rh
SMILES	[Rh]1234([P]5([c]67[Fe]89%10%11%12%13%14([cH]6[cH]8[cH]9[cH]7%10)[c]6([P]71[C@@H](C[C@H]7CC)CC)[cH]%11[cH]%12[cH]%13[cH]%146)[C@@H](C[C@H]5CC)CC)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B](F)(F)(F)[F-]
Title of publication	Crystal structure of (h^4^-cycloocta-1,5-dien)-((+)-1,1'-bis((2R,4R)- 2,4-diethyl-phosphotano)-ferrocene)-rhodium(I) tetrafluoroborate, [Rh(C~8~H~12~)Fe(C~12~H~18~FeP)~2~][BF~4~]
Authors of publication	Dai, Z.; Heller, D.; Spannenberg, A.; Drexler, H.-J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2007
Journal volume	222
Journal issue	2
Pages of publication	109 - 110
a	10.64 ± 0.002 Å
b	16.007 ± 0.003 Å
c	19.46 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3314.3 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102091.cif
108257	2014-03-29	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102091.cif
108108	2014-03-27	cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other.	8102091.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102091.cif
12830	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102091 via cif-deposit CGI script.	8102091.cif