Crystallography Open Database

Information card for entry 7052236

Preview

Coordinates	7052236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38
Calculated formula	C38 H38
SMILES	C12(CC3CC(C2)CC(C1)C3)C#Cc1c2ccccc2c(C#CC23CC4CC(C2)CC(C3)C4)c2ccccc12
Title of publication	Synthesis, crystalline inclusion and structural study of bulkily stoppered and rigid framework molecular constructions
Authors of publication	Torsten Müller; Wilhelm Seichter; Edwin Weber
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	5
Pages of publication	751
a	6.662 ± 0.0002 Å
b	10.16 ± 0.0003 Å
c	11.1284 ± 0.0003 Å
α	114.744 ± 0.002°
β	92.734 ± 0.002°
γ	101.36 ± 0.002°
Cell volume	663.47 ± 0.04 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7052236.html