Crystallography Open Database

Information card for entry 7053263

Preview

Coordinates	7053263.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4-di(bis(4'-hydroxy 3'-methylphenyl)methyl)benzene dimethylformamide solvate
Chemical name	1,4-di[bis(4'-hydroxy 3'-methylphenyl)methyl]benzene dimethylformamide solvate
Formula	C42 H48 N2 O6
Calculated formula	C36 H34 O4
SMILES	c1(c(cc(cc1)C(c1ccc(O)c(c1)C)c1ccc(C(c2cc(c(cc2)O)C)c2ccc(O)c(c2)C)cc1)C)O
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	23.799 ± 0.002 Å
b	8.0974 ± 0.0008 Å
c	18.3595 ± 0.0015 Å
α	90°
β	113.226 ± 0.005°
γ	90°
Cell volume	3251.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	7053263.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.	7053263.cif