Crystallography Open Database

Information card for entry 4314011

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Coordinates	4314011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 Fe N4 O S
Calculated formula	C38 H52 Fe N4 O S
Title of publication	Effect of the Sixth Axial Ligand in CS-Ligated Iron(II)octaethylporphyrinates: Structural and Mössbauer Studies
Authors of publication	Changsheng Cao; S. Dahal; Mayou Shang; Alicia M. Beatty; Wendy Hibbs; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5202 - 5210
a	9.0599 ± 0.0005 Å
b	9.4389 ± 0.0005 Å
c	11.0676 ± 0.0006 Å
α	90.261 ± 0.001°
β	100.362 ± 0.001°
γ	114.664 ± 0.001°
Cell volume	842.72 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0608
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.283
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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