Crystallography Open Database

Information card for entry 4505624

Preview

Coordinates	4505624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N3 O5
Calculated formula	C20 H23 N3 O5
SMILES	Oc1c(C(c2[nH+]c[nH]c2)c2cc(cc(c2O)C)C)cc(cc1C)C.O=N(=O)[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	8.0447 ± 0.0012 Å
b	26.422 ± 0.005 Å
c	11.2878 ± 0.0018 Å
α	90°
β	126.488 ± 0.01°
γ	90°
Cell volume	1929 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1774
Residual factor for significantly intense reflections	0.1063
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2578
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4505624.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505624.cif
51840	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505624 via cif-deposit CGI script.	4505624.cif