Crystallography Open Database

Information card for entry 4338457

Preview

Coordinates	4338457.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(L)(THF)(OTf)(NO)](OTf)
Formula	C34 H55 F6 Fe N7 O9 P S2
Calculated formula	C34 H55 F6 Fe N7 O9 P S2
Title of publication	Highest Recorded N-O Stretching Frequency for 6-Coordinate {Fe-NO}(7) Complexes: An Iron Nitrosyl Model for His3 Active Sites.
Authors of publication	Li, Jia; Banerjee, Atanu; Pawlak, Piotr L.; Brennessel, William W.; Chavez, Ferman A.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	11
Pages of publication	5414 - 5416
a	19.548 ± 0.005 Å
b	16.958 ± 0.004 Å
c	27.06 ± 0.007 Å
α	90°
β	90.873 ± 0.005°
γ	90°
Cell volume	8969 ± 4 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	8
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	0.1417
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179487 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/84.	4338457.cif
115748	2014-06-05	cif/ Updating files of 4338456, 4338457 Original log message: Adding full bibliography for 4338456--4338457.cif.	4338457.cif
113982	2014-05-20	cif/ Adding structures of 4338456, 4338457 via cif-deposit CGI script.	4338457.cif