Crystallography Open Database

Information card for entry 7117046

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Structure parameters

Formula	C39 H35 B Fe N6 O3
Calculated formula	C39 H35 B Fe N6 O3
SMILES	[Fe]123([O]=C(C(=O)O1)Cc1ccccc1)[n]1n([BH](n4[n]3c(c3ccccc3)cc4C)n3[n]2c(c2ccccc2)cc3C)c(C)cc1c1ccccc1
Title of publication	Dioxygen activation and two consecutive oxidative decarboxylations of phenylpyruvate by nonheme iron(II) complexes: functional models of hydroxymandelate synthase (HMS) and CloR
Authors of publication	Debobrata Sheet; Shrabanti Bhattacharya; Tapan Kanti Paine
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7681
a	11.861 ± 0.002 Å
b	22.463 ± 0.004 Å
c	25.58 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6815 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117046.cif
180284	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117046.cif
135339	2015-04-23	cif/ Adding structures of 7117046 via cif-deposit CGI script.	7117046.cif