Crystallography Open Database

Information card for entry 4505181

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Structure parameters

Chemical name	4-(2-Benzimidazolyl)-3,5-di-tert-butylphenol
Formula	C21 H26 N2 O
Calculated formula	C21 H26 N2 O
SMILES	c1([nH]c2ccccc2n1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Title of publication	Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para Aza-Heterocyclic Rings
Authors of publication	Delen, Zeynep; Xie, Chunping; Hill, Pamela J.; Choi, Jong; Lahti, Paul M.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1867
a	16.9957 ± 0.0005 Å
b	9.8726 ± 0.0003 Å
c	21.8641 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3668.62 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0625
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505181.cif
179586	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505181.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505181.cif
50199	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505177, 4505178, 4505179, 4505180, 4505181 via cif-deposit CGI script.	4505181.cif