Crystallography Open Database

Information card for entry 4120965

4120964 << 4120965 >> 4120966

Preview

Coordinates	4120965.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TpivPP)(1-EtIm)(O2)], benzene
Formula	C75 H78 Fe N10 O6
Calculated formula	C75 H78 Fe N10 O6
Title of publication	Correlated Ligand Dynamics in Oxyiron Picket Fence Porphyrins: Structural and Mössbauer Investigations
Authors of publication	Jianfeng Li; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15627 - 15641
a	18.5288 ± 0.0009 Å
b	19.207 ± 0.001 Å
c	18.4449 ± 0.0008 Å
α	90°
β	90.359 ± 0.002°
γ	90°
Cell volume	6564.1 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1255
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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