Crystallography Open Database

Information card for entry 4512777

Preview

Coordinates	4512777.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-ph-195K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane.phenol
Formula	C42 H49 O14
Calculated formula	C42 H40 O6
SMILES	Oc1ccc(C2(c3ccc(O)cc3)CCC(c3ccc(O)cc3)(c3ccc(O)cc3)CC2)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	12.7551 ± 0.0005 Å
b	10.6455 ± 0.0004 Å
c	15.2732 ± 0.0006 Å
α	78.946 ± 0.003°
β	90.609 ± 0.003°
γ	111.831 ± 0.004°
Cell volume	1885.22 ± 0.14 Å³
Cell temperature	195 ± 2 K
Ambient diffraction temperature	195 ± 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	0.1003
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1939
Weighted residual factors for all reflections included in the refinement	0.2137
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4512777.cif
132660	2015-03-03	cif/ Adding structures of 4512774, 4512775, 4512776, 4512777, 4512778, 4512779 via cif-deposit CGI script.	4512777.cif