Crystallography Open Database

Information card for entry 7053266

Preview

Coordinates	7053266.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4-di(bis(4'-hydroxy 3',5'-dimethylphenyl)methyl)benzene
Chemical name	1,4-di[bis(4'-hydroxy 3',5'-dimethylphenyl)methyl]benzene
Formula	C40 H42 O4
Calculated formula	C40 H42 O4
SMILES	c1(c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)c1ccc(C(c2cc(c(c(c2)C)O)C)c2cc(c(O)c(c2)C)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	15.009 ± 0.0017 Å
b	5.5072 ± 0.0006 Å
c	18.887 ± 0.002 Å
α	90°
β	104.85 ± 0.002°
γ	90°
Cell volume	1509 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0834
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7053266.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.	7053266.cif