Crystallography Open Database

Information card for entry 4123404

Preview

Coordinates	4123404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 O4
Calculated formula	C48 H54 O4
Title of publication	Thermodynamic Evaluation of Aromatic CH/π Interactions and Rotational Entropy in a Molecular Rotor.
Authors of publication	Pérez-Estrada, Salvador; Rodr\?íguez-Molina, Braulio; Xiao, Leilei; Santillan, Rosa; Jiménez-Osés, Gonzalo; Houk, K. N.; Garcia-Garibay, Miguel A
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	6
Pages of publication	2175 - 2178
a	8.2721 ± 0.001 Å
b	11.0861 ± 0.0013 Å
c	40.398 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3704.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179036 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34.	4123404.cif
132890	2015-03-04	cif/ Updating files of 4123404 Original log message: Adding full bibliography for 4123404.cif.	4123404.cif
131157	2015-02-05	cif/ Adding structures of 4123404 via cif-deposit CGI script.	4123404.cif