Crystallography Open Database

Information card for entry 7033569

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Coordinates	7033569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H64 Br2 F10 Fe2 N8 O
Calculated formula	C74 H64 Br2 F10 Fe2 N8 O
Title of publication	Towards dipyrrins: oxidation and metalation of acyclic and macrocyclic Schiff-base dipyrromethanes.
Authors of publication	Pankhurst, James R.; Cadenbach, Thomas; Betz, Daniel; Finn, Colin; Love, Jason B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	5
Pages of publication	2066 - 2070
a	23.483 ± 0.005 Å
b	19.497 ± 0.005 Å
c	20.55 ± 0.005 Å
α	90 ± 0.005°
β	107.498 ± 0.005°
γ	90 ± 0.005°
Cell volume	8973 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.1483
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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