Crystallography Open Database

Information card for entry 4505621

Preview

Coordinates	4505621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 N4 O8 S
Calculated formula	C40 H46 N4 O8 S
SMILES	c1(c(cc(cc1C(c1[nH]c[nH+]c1)c1c(O)c(cc(c1)C)C)C)C)O.[O-]S(=O)(=O)[O-].c1(c(cc(cc1C(c1[nH]c[nH+]c1)c1c(O)c(cc(c1)C)C)C)C)O
Title of publication	An Imidazole-Based Bisphenol 2-((2-Hydroxy-3,5-dimethylphenyl)(imidazol-4-yl)methyl)-4,6-dimethylphenol: A Versatile Host for Anions
Authors of publication	Nath, Bhaskar; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1671
a	15.094 ± 0.008 Å
b	15.094 ± 0.008 Å
c	48.91 ± 0.05 Å
α	90°
β	90°
γ	120°
Cell volume	9650 ± 12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.206
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179591 (current)	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 4/50/56.	4505621.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505621.cif
51837	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505621 via cif-deposit CGI script.	4505621.cif