Crystallography Open Database

Information card for entry 4512805

Preview

Coordinates	4512805.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-gf-226K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane
Formula	C30 H28 O4
Calculated formula	C30 H28 O4
SMILES	Oc1ccc(C2(CCC(CC2)(c2ccc(cc2)O)c2ccc(O)cc2)c2ccc(cc2)O)cc1
Title of publication	Modulation of Thermal Expansion by Guests and Polymorphism in a Hydrogen Bonded Host
Authors of publication	Saraswatula, Viswanadha G.; Saha, Binoy K.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	593
a	7.4368 ± 0.0005 Å
b	9.1491 ± 0.0007 Å
c	9.7361 ± 0.0008 Å
α	65.702 ± 0.008°
β	80.946 ± 0.006°
γ	87.395 ± 0.006°
Cell volume	596.1 ± 0.09 Å³
Cell temperature	226 ± 2 K
Ambient diffraction temperature	226 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179676 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28.	4512805.cif
132666	2015-03-04	cif/ Adding structures of 4512802, 4512803, 4512804, 4512805, 4512806, 4512807 via cif-deposit CGI script.	4512805.cif