Crystallography Open Database

Information card for entry 7053265

Preview

Coordinates	7053265.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4-di(bis(4'-hydroxy 3',5'-dimethylphenyl)methyl)benzene dimethylsulfoxaide solvate
Chemical name	1,4-di[bis(4'-hydroxy 3',5'-dimethylphenyl)methyl]benzene dimethylsulfoxaide solvate
Formula	C44 H54 O6 S2
Calculated formula	C44 H54 O6 S2
SMILES	c1(c(cc(cc1C)C(c1cc(c(O)c(c1)C)C)c1ccc(C(c2cc(c(c(c2)C)O)C)c2cc(c(O)c(c2)C)C)cc1)C)O.S(=O)(C)C.O=S(C)C
Title of publication	Supramolecular networks of a H-shaped aromatic phenol host
Authors of publication	Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	4
Pages of publication	623
a	11.34 ± 0.002 Å
b	8.2249 ± 0.0015 Å
c	21.892 ± 0.004 Å
α	90°
β	102.049 ± 0.004°
γ	90°
Cell volume	1996.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1919
Residual factor for significantly intense reflections	0.1189
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.2151
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053265.cif
92970	2014-01-12	cif/ Adding structures of 7053253, 7053254, 7053255, 7053256, 7053257, 7053258, 7053259, 7053260, 7053261, 7053262, 7053263, 7053264, 7053265, 7053266, 7053267 via cif-deposit CGI script.	7053265.cif