Crystallography Open Database

Information card for entry 4327538

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Coordinates	4327538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53 Fe N8 O11
Calculated formula	C37 H43 Fe N8 O11
Title of publication	Hexadentate Hydroxypyridonate Iron Chelators Based on TREN-Me-3,2-HOPO: Variation of Cap Size1
Authors of publication	Jide Xu; Brendon O'Sulliva; Kenneth N. Raymond
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6731 - 6742
a	11.4891 ± 0.0002 Å
b	12.3583 ± 0.0002 Å
c	15.0473 ± 0.0002 Å
α	86.857 ± 0.001°
β	88.414 ± 0.001°
γ	70.124 ± 0.001°
Cell volume	2006.12 ± 0.06 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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