Crystallography Open Database

Information card for entry 7010600

Preview

Coordinates	7010600.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	HBHA
Chemical name	[(2-hydroxybenzyl)(2-(imidazol-2-yl)ethyl)amine]
Formula	C12 H15 N3 O
Calculated formula	C12 H15 N3 O
SMILES	Oc1c(CNCCc2nc[nH]c2)cccc1
Title of publication	A new FeIII(µ-OCH3)2(µ-OAc)FeIII complex containing phenolate and imidazole ligands as a structural model for the active site of non-heme diiron enzymes†
Authors of publication	Scarpellini, Marciela; Neves, Ademir; Bortoluzzi, Adailton João; Vencato, Ivo; Drago, Valderes; Ortiz, Wilson Aires; Zucco, César
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	18
Pages of publication	2616
a	9.956 ± 0.002 Å
b	10.419 ± 0.002 Å
c	11.095 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1150.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7010600.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7010600.cif
179810	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/06.	7010600.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7010600.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010600.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010600.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7010600.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010600.cif