Crystallography Open Database

Information card for entry 4307521

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Coordinates	4307521.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(TOCH3PP)
Formula	C52.5 H42 Cl2 Fe N4 O4
Calculated formula	C52.5 H42 Cl2 Fe N4 O4
Title of publication	Four-Coordinate Iron(II) Porphyrinates: Electronic Configuration Change by Intermolecular Interaction
Authors of publication	Chuanjiang Hu; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	619 - 621
a	31.6901 ± 0.001 Å
b	9.4983 ± 0.0003 Å
c	15.7308 ± 0.0005 Å
α	90°
β	112.735 ± 0.001°
γ	90°
Cell volume	4367.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0753
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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