Crystallography Open Database

Information card for entry 1548526

Preview

Coordinates	1548526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H102 Fe2 N9
Calculated formula	C78 H102 Fe2 N9
SMILES	[Fe]123(=[N]=[Fe]456n7c8=Cc9[n]6c(=Cc6n5c(c(c6CC)CC)C=c5[n]4c(c(c5CC)CC)C=c7c(c8CC)CC)c(c9CC)CC)n4c5=Cc6[n]3c(=Cc3n2c(c(c3CC)CC)C=c2[n]1c(c(c2CC)CC)C=c4c(c5CC)CC)c(c6CC)CC.CCCCCC
Title of publication	Structural characterization of the mu-Nitrido Complex {[Fe(OEP)]2N}
Authors of publication	Ming Li; W. Robert Scheidt
Journal of publication	Journal of Porphyrins and Phthalocyanines
Year of publication	2014
Journal volume	18
Pages of publication	380 - 384
a	13.9256 ± 0.0019 Å
b	13.8434 ± 0.0014 Å
c	35.2 ± 0.002 Å
α	90°
β	96.614 ± 0.01°
γ	90°
Cell volume	6740.6 ± 1.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
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	0.0954
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
204445 (current)	2017-12-21	cif/ Adding structures of 1548526 via cif-deposit CGI script.	1548526.cif