Crystallography Open Database

Information card for entry 7230645

Preview

Coordinates	7230645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.62 H32.12 Cl1.88 N O2.25
Calculated formula	C41.625 H32.125 Cl1.875 N O2.25
Title of publication	Solvatomorphism of Reichardt's dye
Authors of publication	Pike, Sarah J.; Bond, Andrew D.; Hunter, Christopher A.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	21
Pages of publication	2912
a	17.319 ± 0.0005 Å
b	19.9637 ± 0.0007 Å
c	21.9686 ± 0.0008 Å
α	100.294 ± 0.0018°
β	91.2541 ± 0.0016°
γ	115.382 ± 0.0015°
Cell volume	6710.4 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0944
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.2039
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229113 (current)	2019-11-17	cif/ Updating files of 7230640, 7230641, 7230642, 7230643, 7230644, 7230645, 7230646, 7230647, 7230648, 7230649, 7230650, 7230651 Original log message: Adding full bibliography for 7230640--7230651.cif.	7230645.cif
207809	2018-05-16	cif/ Adding structures of 7230640, 7230641, 7230642, 7230643, 7230644, 7230645, 7230646, 7230647, 7230648, 7230649, 7230650, 7230651 via cif-deposit CGI script.	7230645.cif