Crystallography Open Database

Information card for entry 7113211

Preview

Coordinates	7113211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Fe2 O2 P4 S2
Calculated formula	C56 H48 Fe2 O2 P4 S2
SMILES	[Fe]123([Fe]45([S]1CC[S]24)([P](C=C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])([P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Lewis vs. Brønsted-basicities of diiron dithiolates: spectroscopic detection of the "rotated structure" and remarkable effects of ethane- vs. propanedithiolate
Authors of publication	Justice, Aaron K.; Zampella, Giuseppe; Gioia, Luca De; Rauchfuss, Thomas B.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	20
Pages of publication	2019 - 2021
a	10.9417 ± 0.0007 Å
b	17.3546 ± 0.001 Å
c	26.1713 ± 0.0015 Å
α	90°
β	97.901 ± 0.002°
γ	90°
Cell volume	4922.5 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0797
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	0.808
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7101904
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210636 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7101904, 7113211. Marking entry 7113211 as a duplicate of entry 7101904.	7113211.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7113211.cif
113384	2014-05-12	cif/ Adding structures of 7113211 via cif-deposit CGI script.	7113211.cif