Crystallography Open Database

Information card for entry 4512794

Preview

Coordinates	4512794.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-oc-1D-255K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
Formula	C44 H44 O6
Calculated formula	C41.732 H41.408 O5.676
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	10.0444 ± 0.0006 Å
b	10.4376 ± 0.0008 Å
c	10.8259 ± 0.0008 Å
α	112.518 ± 0.007°
β	117.072 ± 0.007°
γ	96.24 ± 0.005°
Cell volume	876.59 ± 0.16 Å³
Cell temperature	255 ± 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	0.0979
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2152
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4512794.cif
132663	2015-03-04	cif/ Adding structures of 4512791, 4512792, 4512793, 4512794, 4512795 via cif-deposit CGI script.	4512794.cif