Crystallography Open Database

Information card for entry 4122721

Preview

Coordinates	4122721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.34 H33 Cl4.02 D1.34 N O4
Calculated formula	C48.338 H33 Cl4.014 D1.338 N O4
Title of publication	Additivity of Substituent Effects in Aromatic Stacking Interactions.
Authors of publication	Hwang, Jungwun; Li, Ping; Carroll, William R.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	40
Pages of publication	14060
a	16.158 ± 0.003 Å
b	15.794 ± 0.003 Å
c	16.302 ± 0.003 Å
α	90°
β	103.762 ± 0.004°
γ	90°
Cell volume	4040.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179029 (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 4/12/27.	4122721.cif
127078	2014-11-12	cif/ Updating files of 4122721, 4122722 Original log message: Adding full bibliography for 4122721--4122722.cif.	4122721.cif
124449	2014-10-01	cif/ Adding structures of 4122721 via cif-deposit CGI script.	4122721.cif