Crystallography Open Database

Information card for entry 4115597

Preview

Coordinates	4115597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 F Fe N5 O
Calculated formula	C42 H48 F Fe N5 O
SMILES	[Fe]123(n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)(N=O)c1ccc(cc1)F
Title of publication	Unexpected Nitrosyl-Group Bending in Six-Coordinate {M(NO)}6σ-Bonded Aryl(iron) and -(ruthenium) Porphyrins
Authors of publication	George B. Richter-Addo; Ralph A. Wheeler; Christopher Adam Hixson; Li Chen; Masood A. Khan; Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6314 - 6326
a	10.487 ± 0.003 Å
b	10.833 ± 0.003 Å
c	15.804 ± 0.005 Å
α	96.045 ± 0.015°
β	97.114 ± 0.016°
γ	99.466 ± 0.016°
Cell volume	1742.8 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178926 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115597.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115597.cif
69189	2012-12-04	cif/ Adding structures of 4115597 via cif-deposit CGI script.	4115597.cif