Crystallography Open Database

Information card for entry 7230644

Preview

Coordinates	7230644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.6 H40.2 N O3.8
Calculated formula	C41 H29 N O
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	29.2539 ± 0.0011 Å
b	29.2539 ± 0.0011 Å
c	23.3293 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	17290.2 ± 1.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7230644.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.	7230644.cif