Crystallography Open Database

Information card for entry 4512779

Preview

Coordinates	4512779.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-ph-298K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, phenol
Formula	C48 H46 O7
Calculated formula	C42 H40 O6
SMILES	C1C(CCC(C1)(c1ccc(cc1)O)c1ccc(O)cc1)(c1ccc(cc1)O)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1
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	6.3901 ± 0.0008 Å
b	10.7089 ± 0.0013 Å
c	15.3355 ± 0.0014 Å
α	78.851 ± 0.01°
β	88.9 ± 0.009°
γ	109.848 ± 0.016°
Cell volume	964.4 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0766
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179675 (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 4/51/27.	4512779.cif
132660	2015-03-03	cif/ Adding structures of 4512774, 4512775, 4512776, 4512777, 4512778, 4512779 via cif-deposit CGI script.	4512779.cif