Crystallography Open Database

Information card for entry 4318486

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Coordinates	4318486.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	porphycene
Chemical name	Bromo[(3,6,13,16-Tetraethyl-2,7,12,17- tetramethylporphycenato)iron(III)]
Formula	C33 H37 Br Cl3 Fe N4
Calculated formula	C33 H37 Br Cl3 Fe N4
Title of publication	Molecular Structures of Five-Coordinated Halide Ligated Iron(III) Porphyrin, Porphycene, and Corrphycene Complexes
Authors of publication	Yoshiki Ohgo; Saburo Neya; Takahisa Ikeue; Masashi Takahashi; Masuo Takeda; Noriaki Funasaki; Mikio Nakamura
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4627 - 4629
a	14.7597 ± 0.0007 Å
b	10.2065 ± 0.0004 Å
c	22.4242 ± 0.0011 Å
α	90°
β	100.811 ± 0.001°
γ	90°
Cell volume	3318.1 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
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	0.0817
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179264 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/84.	4318486.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318486.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318486.cif
15200	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318486 via cif-deposit CGI script.	4318486.cif