Crystallography Open Database

Information card for entry 4512780

Preview

Coordinates	4512780.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-oc-2D-115K
Chemical name	1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
Formula	C44 H44 O6
Calculated formula	C44 H43.552 O6
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	10.0427 ± 0.0002 Å
b	9.9362 ± 0.0002 Å
c	17.0473 ± 0.0003 Å
α	90°
β	89.858 ± 0.002°
γ	90°
Cell volume	1701.08 ± 0.06 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4512780.cif
132661	2015-03-04	cif/ Adding structures of 4512780, 4512781, 4512782, 4512783, 4512784, 4512785 via cif-deposit CGI script.	4512780.cif