Crystallography Open Database

Information card for entry 4512801

Preview

Coordinates	4512801.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-pc-298K
Chemical name	1,1,4,4,-tetrakis(4-hydroxyphenyl)cyclohexane.4-methylphenol.ethylacetate
Formula	C50.1 H52 O7.3
Calculated formula	C44 H44 O6
SMILES	C1C(CCC(C1)(c1ccc(cc1)O)c1ccc(O)cc1)(c1ccc(cc1)O)c1ccc(O)cc1.Oc1ccc(cc1)C.Oc1ccc(cc1)C
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	6.326 ± 0.0003 Å
b	10.545 ± 0.0005 Å
c	15.9091 ± 0.0006 Å
α	81.21 ± 0.003°
β	85.722 ± 0.003°
γ	74.966 ± 0.004°
Cell volume	1012.22 ± 0.08 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	0.0828
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4512801.cif
132665	2015-03-04	cif/ Adding structures of 4512796, 4512797, 4512798, 4512799, 4512800, 4512801 via cif-deposit CGI script.	4512801.cif