Crystallography Open Database

Information card for entry 2105544

Preview

Coordinates	2105544.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(R)-1,1-bis(4-tert-butylphenyl)-2-phenylethan-1,2-diol dimethylformamide 1:1 complex
Formula	C31 H41 N O3
Calculated formula	C50 H70 N O3
Title of publication	Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid
Authors of publication	Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	1
Pages of publication	82 - 93
a	14.453 ± 0.0014 Å
b	6.054 ± 0.0002 Å
c	16.1117 ± 0.0014 Å
α	90°
β	105.332 ± 0.007°
γ	90°
Cell volume	1359.58 ± 0.19 Å³
Cell temperature	170 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections	0.069
Weighted residual factors for significantly intense reflections	0.057
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for significantly intense reflections	1.085
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2105544.cif
90912	2013-11-21	cif/ Adding structures of 2105544, 2105545, 2105546, 2105547 via cif-deposit CGI script.	2105544.cif