Crystallography Open Database

Information card for entry 7219614

7219613 << 7219614 >> 7219615

Preview

Coordinates	7219614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Cl3 N4 O8
Calculated formula	C45 H39 Cl3 N4 O8
Title of publication	Dimeric packing of molecular clips induced by interactions between π-systems
Authors of publication	Wang, Jungang; Wang, Miao; Xiang, Jiachen; Cao, Liping; Wu, Anxin; Isaacs, Lyle
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	2486
a	11.1774 ± 0.0014 Å
b	13.9112 ± 0.0018 Å
c	26.663 ± 0.003 Å
α	90°
β	97.601 ± 0.002°
γ	90°
Cell volume	4109.4 ± 0.9 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
180527 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96.	7219614.cif
134926	2015-04-06	cif/ Updating files of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 Original log message: Adding full bibliography for 7219611--7219617.cif.	7219614.cif
132113	2015-02-20	cif/ Adding structures of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 via cif-deposit CGI script.	7219614.cif