Crystallography Open Database

Information card for entry 4033874

Preview

Coordinates	4033874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H16 F3 O4
Calculated formula	C31 H16 F3 O4
SMILES	o1c(=O)ccc2c1c1c3c4c(ccc5c4c4c(cc5)cccc4)ccc3ccc1cc2.FC(F)(F)C(=O)[O-]
Title of publication	Coumarin-Annelated Regioisomeric Heptahelicenes: Influence of Helicity on Excited-State Properties and Chiroptical Properties.
Authors of publication	Mukhopadhyay, Arindam; Jana, Kanyashree; Hossen, Tousif; Sahu, Kalyanasis; Moorthy, Jarugu Narasimha
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	10658 - 10668
a	12.3004 ± 0.0005 Å
b	26.5371 ± 0.0011 Å
c	7.3874 ± 0.0003 Å
α	90°
β	107.915 ± 0.001°
γ	90°
Cell volume	2294.45 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222447 (current)	2019-11-04	cif/ Adding structures of 4033874 via cif-deposit CGI script.	4033874.cif