Crystallography Open Database

Information card for entry 7227868

Preview

Coordinates	7227868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H97 Cl3 O4
Calculated formula	C81 H97 Cl3 O4
SMILES	ClC(Cl)Cl.O(CCCCCCCCCC)c1c2cc(C#Cc3c(cc(OCCCCCCCCCC)cc3)C#CC#CC#CC#Cc3c(C#Cc4cc(c(OCCCCCCCCCC)cc4)C#CC#C2)ccc(OCCCCCCCCCC)c3)cc1
Title of publication	Synthesis and properties of a trapezoid shaped macrocycle with different [n]yne units
Authors of publication	Desroches, Maude; Morin, Jean-François
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	28
Pages of publication	17117
a	15.3201 ± 0.0015 Å
b	15.8949 ± 0.0015 Å
c	16.0521 ± 0.0015 Å
α	72.814 ± 0.001°
β	83.465 ± 0.002°
γ	87.082 ± 0.002°
Cell volume	3709.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
194348 (current)	2017-03-18	cif/ Adding structures of 7227868 via cif-deposit CGI script.	7227868.cif