Crystallography Open Database

Information card for entry 2105546

Preview

Coordinates	2105546.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(R)-1,1-bis(4-tert-butylphenyl)-2-(4-methylphenyl)ethan-1,2-diol dimethylformamide 1:1 complex
Formula	C32 H43 N O3
Calculated formula	C32 H43 N O3
SMILES	Cc1ccc(cc1)[C@H](C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)O)O.O=CN(C)C
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	24.446 ± 0.004 Å
b	5.9519 ± 0.0006 Å
c	20.461 ± 0.004 Å
α	90°
β	101.954 ± 0.012°
γ	90°
Cell volume	2912.5 ± 0.8 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	0.067
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections	0.071
Weighted residual factors for significantly intense reflections	0.063
Goodness-of-fit parameter for all reflections	1.029
Goodness-of-fit parameter for significantly intense reflections	1.023
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.	2105546.cif
90912	2013-11-21	cif/ Adding structures of 2105544, 2105545, 2105546, 2105547 via cif-deposit CGI script.	2105546.cif