Crystallography Open Database

Information card for entry 4308445

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Coordinates	4308445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44 Fe N9
Calculated formula	C42 H30 Fe N9
SMILES	c1ccc2C(=c3ccc[n]3[Fe]34(n12)(n1cccc1C(=c1ccc[n]31)c1ccncc1)n1cccc1C(=c1ccc[n]41)c1ccncc1)c1ccncc1
Title of publication	Heterometallic Metal-Organic Frameworks Based on Tris(dipyrrinato) Coordination Complexes
Authors of publication	Sara R. Halper; Seth M. Cohen
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	486 - 488
a	9.237 ± 0.0009 Å
b	30.719 ± 0.003 Å
c	13.0514 ± 0.0012 Å
α	90°
β	102.878 ± 0.001°
γ	90°
Cell volume	3610.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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