Crystallography Open Database

Information card for entry 4512793

Preview

Coordinates	4512793.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-oc-1D-210K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
Formula	C44 H44 O6
Calculated formula	C42.922 H42.768 O5.846
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	10.0464 ± 0.0009 Å
b	10.3584 ± 0.0011 Å
c	10.8328 ± 0.0012 Å
α	112.492 ± 0.01°
β	117.244 ± 0.01°
γ	95.864 ± 0.008°
Cell volume	871.7 ± 0.2 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.0915
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4512793.cif
132663	2015-03-04	cif/ Adding structures of 4512791, 4512792, 4512793, 4512794, 4512795 via cif-deposit CGI script.	4512793.cif