Crystallography Open Database

Information card for entry 8000349

Preview

Coordinates	8000349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H86 O6
Calculated formula	C60 H86 O6
Title of publication	Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure-Property Correlations Through Nanoindentation and DFT Calculations.
Authors of publication	Roy, Syamantak; Hazra, Arpan; Bandyopadhyay, Arkamita; Raut, Devraj; Madhuri, P. Lakshmi; Rao, D. S. Shankar; Ramamurty, Upadrasta; Pati, Swapan Kumar; Krishna Prasad, S.; Maji, Tapas Kumar
Journal of publication	The journal of physical chemistry letters
Year of publication	2016
Journal volume	7
Journal issue	20
Pages of publication	4086 - 4092
a	6.6764 ± 0.001 Å
b	13.184 ± 0.003 Å
c	17.361 ± 0.003 Å
α	73.665 ± 0.009°
β	83.571 ± 0.01°
γ	83.54 ± 0.01°
Cell volume	1452 ± 0.5 Å³
Cell temperature	383 ± 2 K
Ambient diffraction temperature	383 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.4051
Residual factor for significantly intense reflections	0.137
Weighted residual factors for significantly intense reflections	0.2264
Weighted residual factors for all reflections included in the refinement	0.3438
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
236642 (current)	2019-11-24	cif/ Adding structures of 8000349 via cif-deposit CGI script.	8000349.cif