Crystallography Open Database

Information card for entry 4512791

Preview

Coordinates	4512791.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-oc-1D-120K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
Formula	C44 H44 O6
Calculated formula	C43.104 H42.976 O5.872
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	10.0301 ± 0.001 Å
b	10.2569 ± 0.0012 Å
c	10.8246 ± 0.0017 Å
α	112.504 ± 0.013°
β	117.532 ± 0.013°
γ	95.44 ± 0.009°
Cell volume	860.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1124
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4512791.cif
132663	2015-03-04	cif/ Adding structures of 4512791, 4512792, 4512793, 4512794, 4512795 via cif-deposit CGI script.	4512791.cif