Crystallography Open Database

Information card for entry 4512802

Preview

Coordinates	4512802.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-gf-118K
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	7.4245 ± 0.0004 Å
b	9.1185 ± 0.0007 Å
c	9.7082 ± 0.0007 Å
α	65.447 ± 0.008°
β	81.305 ± 0.006°
γ	87.384 ± 0.006°
Cell volume	590.84 ± 0.08 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 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	0.0502
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4512802.cif
132666	2015-03-04	cif/ Adding structures of 4512802, 4512803, 4512804, 4512805, 4512806, 4512807 via cif-deposit CGI script.	4512802.cif