Crystallography Open Database

Information card for entry 4122722

Preview

Coordinates	4122722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 Cl N O4
Calculated formula	C46 H30 Cl 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	9.6849 ± 0.0009 Å
b	11.8004 ± 0.0011 Å
c	16.09 ± 0.0015 Å
α	80.08 ± 0.002°
β	80.09 ± 0.002°
γ	80.508 ± 0.002°
Cell volume	1766.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4122722.cif
127078	2014-11-12	cif/ Updating files of 4122721, 4122722 Original log message: Adding full bibliography for 4122721--4122722.cif.	4122722.cif
124450	2014-10-01	cif/ Adding structures of 4122722 via cif-deposit CGI script.	4122722.cif