Crystallography Open Database

Information card for entry 4303041

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Structure parameters

Formula	C105 H102 B2 Fe2 N11 O3 P
Calculated formula	C105 H102 B2 Fe2 N11 O3 P
Title of publication	Characterization of Two Distinct Adducts in the Reaction of a Nonheme Diiron(II) Complex with O2
Authors of publication	Jonathan R. Frisch; Van V. Vu; Marlène Martinho; Eckard Münck; Lawrence Que
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8325 - 8336
a	18.937 ± 0.004 Å
b	23.855 ± 0.005 Å
c	21.817 ± 0.005 Å
α	90°
β	114.903 ± 0.004°
γ	90°
Cell volume	8939 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.109
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4303041.cif
179068	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/30.	4303041.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303041.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303041.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303041.cif