Crystallography Open Database

Information card for entry 4505616

Preview

Coordinates	4505616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O3
Calculated formula	C21 H26 N2 O3
SMILES	C(c1c(c(cc(c1)C)C)O)(c1c(c(cc(c1)C)C)O)c1c[nH]cn1.OC
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	8.7555 ± 0.0008 Å
b	10.3506 ± 0.001 Å
c	11.388 ± 0.0012 Å
α	79.478 ± 0.007°
β	70.873 ± 0.006°
γ	79.682 ± 0.006°
Cell volume	950.73 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4505616.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505616.cif
51832	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505616 via cif-deposit CGI script.	4505616.cif